Citations
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This panel provides information on past usage of this interatomic potential (IP) powered by the OpenKIM Deep Citation framework. The word cloud indicates typical applications of the potential. The bar chart shows citations per year of this IP (bars are divided into articles that used the IP (green) and those that did not (blue)). The complete list of articles that cited this IP is provided below along with the Deep Citation determination on usage. See the Deep Citation documentation for more information.
392 Citations (257 used)
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USED (high confidence) J. Qi, C. Oberdorfer, W. Windl, and E. Marquis, “Ab initio
simulation of field evaporation,” Physical Review Materials. 2022. link Times cited: 5 Abstract: A new simulation approach of field evaporation is presented.… read moreAbstract: A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an evaporation criterion based on thermal activation theory, instead, electric-field-induced forces on atoms are explicitly calculated and added to the interatomic forces. Atoms then simply move according to the laws of classical molecular dynamics and are"evaporated"when the external force overcomes interatomic bonding. This approach thus makes no ad-hoc assumptions concerning evaporation fields and criteria, which makes the simulation fully physics-based and"ab-initio"apart from the interatomic potential. As proof of principle, we perform simulations to determine material dependent critical voltages which allow assessing the evaporation fields and the corresponding steady-state tip shapes in different metals. We also extract critical evaporation fields in elemental metals and sublimation energies in a high entropy alloy to have a more direct comparison with tabulated values. In contrast to previous approaches, we show that our method is able to successfully reproduce the enhanced zone lines observed in experimental field desorption patterns. We also demonstrate the need for careful selection of the interatomic potential by a comparative study for the example of Cu-Ni alloys. read less USED (high confidence) C. Barr et al., “The role of grain boundary character in solute segregation and thermal stability of nanocrystalline Pt-Au.,” Nanoscale. 2021. link Times cited: 24 Abstract: Nanocrystalline (NC) metals suffer from an intrinsic thermal… read moreAbstract: Nanocrystalline (NC) metals suffer from an intrinsic thermal instability; their crystalline grains undergo rapid coarsening during processing treatments or under service conditions. Grain boundary (GB) solute segregation has been proposed to mitigate grain growth and thermally stabilize the grain structures of NC metals. However, the role of GB character in solute segregation and thermal stability of NC metals remains poorly understood. Herein, we employ high resolution microscopy techniques, atomistic simulations, and theoretical analysis to investigate and characterize the impact of GB character on segregation behavior and thermal stability in a model NC Pt-Au alloy. High resolution electron microscopy along with X-ray energy dispersive spectroscopy and automated crystallographic orientation mapping is used to obtain spatially correlated Pt crystal orientation, GB misorientation, and Au solute concentration data. Atomistic simulations of polycrystalline Pt-Au systems are used to reveal the plethora of GB segregation profiles as a function of GB misorientation and the corresponding impact on grain growth processes. With the aid of theoretical models of interface segregation, the experimental data for GB concentration profiles are used to extract GB segregation energies, which are then used to elucidate the impact of GB character on solute drag effects. Our results highlight the paramount role of GB character in solute segregation behavior. In broad terms, our approach provides future avenues to employ GB segregation as a microstructure design strategy to develop NC metallic alloys with tailored microstructures. read less USED (high confidence) S. Vasilyev, E. Dyakova, A. Kartoshkin, M. V. Samsonov, and V. Samsonov, “Surface Segregation as a Factor of the Stability and Instability of Binary Metal Nanowire,” Bulletin of the Russian Academy of Sciences: Physics. 2020. link Times cited: 0 USED (high confidence) V. Samsonov, I. Talyzin, A. Kartoshkin, and M. V. Samsonov, “Prediction of Segregation in Binary Metal Nanoparticles: Thermodynamic and Atomistic Simulations,” Physics of Metals and Metallography. 2019. link Times cited: 5 USED (high confidence) V. Samsonov, I. Talyzin, A. Kartoshkin, and S. Vasilyev, “Surface segregation in binary Cu–Ni and Au–Co nanoalloys and the core–shell structure stability/instability: thermodynamic and atomistic simulations,” Applied Nanoscience. 2018. link Times cited: 26 USED (high confidence) C. O’Brien, C. M. Barr, P. M. Price, K. Hattar, and S. Foiles, “Grain boundary phase transformations in PtAu and relevance to thermal stabilization of bulk nanocrystalline metals,” Journal of Materials Science. 2018. link Times cited: 61 USED (high confidence) F. Demmel, A. Fraile, D. Szubrin, W. Pilgrim, and C. Morkel, “Experimental evidence for a dynamical crossover in liquid aluminium,” Journal of Physics: Condensed Matter. 2015. link Times cited: 13 Abstract: The temperature dependence of the dynamic structure factor a… read moreAbstract: The temperature dependence of the dynamic structure factor at next-neighbour distances has been investigated for liquid aluminium. This correlation function is a sensitive parameter for changes in the local environment and its Fourier transform was measured in a coherent inelastic neutron scattering experiment. The zero frequency amplitude decreases in a nonlinear way and indicates a change in dynamics around 1.4⋅Tmelting ?>. From that amplitude a generalized viscosity can be derived which is a measure of local stress correlations on next-neighbour distances. The derived generalized longitudinal viscosity shows a changing slope at the same temperature range. At this temperature the freezing out of degrees of freedom for structural relaxation upon cooling sets in which can be understood as a precursor towards the solid state. That crossover in dynamics of liquid aluminium shows the same signatures as previously observed in liquid rubidium and lead, indicating an universal character. read less USED (high confidence) M. Yang, J.-G. Xu, H. Song, and Y.-G. Zhang, “Effects of tilt interface boundary on mechanical properties of Cu/Ni nanoscale metallic multilayer composites,” Chinese Physics B. 2015. link Times cited: 2 Abstract: The effect of tilt interfaces and layer thickness of Cu/Ni m… read moreAbstract: The effect of tilt interfaces and layer thickness of Cu/Ni multilayer nanowires on the deformation mechanism are investigated by molecular dynamics simulations. The results indicate that the plasticity of the sample with a 45° tilt angle is much better than the others. The yield stress is found to decrease with increasing the tilt angle and it reaches its lowest value at 33°. Then as the tilt angle continues to increase, the yield strength increases. Furthermore, the studies show that with the decrease of layer thickness, the yield strength gradually decreases. The study also reveals that these different deformation behaviors are associated with the glide of dislocation. read less USED (high confidence) T. Rupert, “Solid Solution Strengthening and Softening Due to Collective Nanocrystalline Deformation Physics,” arXiv: Materials Science. 2014. link Times cited: 34 USED (high confidence) D. Maroudas, X. Han, and S. Pandey, “Design of semiconductor ternary quantum dots with optimal optoelectronic function,” Aiche Journal. 2013. link Times cited: 9 Abstract: The function of nanometer-size quantum dots (QDs) of ternary… read moreAbstract: The function of nanometer-size quantum dots (QDs) of ternary compound semiconductors, such as InxGa1−xAs and ZnSe1−xTex, used in the fabrication of optoelectronic and photovoltaic devices can be optimized by precise tuning of their electronic band gap through control of the QD composition (x) and diameter. Results on compositional distributions in ternary QDs and how they affect the QDs' electronic band gap are reported. A hierarchical modeling approach is followed that combines first-principles density functional theory calculations and classical Monte Carlo simulations with a continuum model of species transport in spherical nanocrystals. In certain cases, the model predicts the formation of core/shell-like structures with shell regions rich in the surface segregating species. A systematic parametric analysis generates a database of transport properties, which can be used to design post-growth thermal annealing processes that enable the development of thermodynamically stable QDs with optimal electronic properties grown through simple one-step colloidal synthesis techniques. © 2013 American Institute of Chemical Engineers AIChE J, 59: 3223–3236, 2013 read less USED (high confidence) Y. Fu and A. To, “On the evaluation of Hardy’s thermomechanical quantities using ensemble and time averaging,” Modelling and Simulation in Materials Science and Engineering. 2013. link Times cited: 8 Abstract: An ensemble averaging approach was investigated for its accu… read moreAbstract: An ensemble averaging approach was investigated for its accuracy and convergence against time averaging in computing continuum quantities such as stress, heat flux and temperature from atomistic scale quantities. For this purpose, ensemble averaging and time averaging were applied to evaluate Hardy's thermomechanical expressions (Hardy 1982 J. Chem. Phys. 76 622–8) in equilibrium conditions at two different temperatures as well as a nonequilibrium process due to shock impact on a Ni crystal modeled using molecular dynamics simulations. It was found that under equilibrium conditions, time averaging requires selection of a time interval larger than the critical time interval to obtain convergence, where the critical time interval can be estimated using the elastic properties of the material. The reason for this is because of the significant correlations among the computed thermomechanical quantities at different time instants employed in computing their time average. On the other hand, the computed thermomechanical quantities from different realizations in ensemble averaging are statistically independent, and thus convergence is always guaranteed. The computed stress, heat flux and temperature show noticeable difference in their convergence behavior while their confidence intervals increase with temperature. Contrary to equilibrium settings, time averaging is not equivalent to ensemble averaging in the case of shock wave propagation. Time averaging was shown to have poor performance in computing various thermomechanical fields by either oversmoothing the fields or failing to remove noise. read less USED (high confidence) M. Hennes, J. Buchwald, and S. G. Mayr, “Structural properties of spherical Cu/Ni nanoparticles,” CrystEngComm. 2012. link Times cited: 6 Abstract: While Cu/Ni bulk alloys—partially in the presence of flat su… read moreAbstract: While Cu/Ni bulk alloys—partially in the presence of flat surfaces—have been extensively studied, less is known about the properties of Cu/Ni nanoparticles. In the present study we employ a combined Molecular-Dynamics/Metropolis-Monte-Carlo (MD/MMC) simulation approach to analyze equilibrium segregation profiles in Cu/Ni clusters. Special emphasis is put on the relative stability of different segregation patterns and the feasibility of technically meaningful core-shell (CS) nanocrystals. We show that, although the bulk system exhibits a miscibility gap below 630 K, spherical symmetric CS nanoparticles will not form even at low temperatures, where the clusters rather adopt a highly ordered state with janus-like core structure and a Cu surface segregation monolayer atop of Ni, thereby minimizing atomic level stresses. Our simulations, performed for various particle sizes, temperatures and cross checked by using different semiempirical potentials challenge existing theoretical models and shed new light on the energy landscape of this nanoscaled system. read less USED (high confidence) S. Pandey and D. Maroudas, “Equilibrium compositional distribution in freestanding ternary semiconductor quantum dots: the case of In(x)Ga(1-x)As.,” The Journal of chemical physics. 2011. link Times cited: 6 Abstract: We report the findings of a systematic computational study t… read moreAbstract: We report the findings of a systematic computational study that addresses the effects of surface segregation on the atomic distribution at equilibrium of constituent group-III atoms in freestanding ternary semiconductor In(x)Ga(1-x)As nanocrystals. Our analysis is based on density functional theory calculations in conjunction with Monte Carlo simulations of the freestanding nanocrystals using a DFT-re-parameterized valence force field description of interatomic interactions. We have determined the equilibrium concentration profiles as a function of nanocrystal size (d), composition (x), and temperature (T). The ranges of d, x, and T are explored and demonstrate surface segregation and phase separation that leads to different extents of alloying in the nanocrystal core and in the near-surface regions. We find that formation of core/shell-like quantum dots characterized by an In-deficient core and an In-rich shell with a diffuse interface is favored at equilibrium. The analysis elucidates the relationship between the constituent species distribution in the nanocrystal and the parameters that can be tuned experimentally to design synthesis routes for tailoring the properties of ternary quantum dots. read less USED (high confidence) M. Chen, X. Song, Z. Gan, and S. Liu, “Low temperature thermocompression bonding between aligned carbon nanotubes and metallized substrate,” Nanotechnology. 2011. link Times cited: 18 Abstract: Vertically aligned carbon nanotube (VACNT) turf is proposed … read moreAbstract: Vertically aligned carbon nanotube (VACNT) turf is proposed for use as an electrical and thermal contact material. For these applications, one route for circumventing the high temperatures required for VACNT growth using chemical vapor deposition (CVD) is used to grow firstly VACNTs on one substrate and then transfer them to other substrates. In this work, a nano thermocompression bonding technique between VACNTs and a metallized substrate is developed to allow dry mechanical transfer of the VACNTs. Unlike the diffusion bonding between two bulk materials, nano metal clusters have a high surface energy and the atoms are very active to form alloy with the contacted bulk metal material even at much lower temperatures, so nano thermocompression bonding can decrease the bonding temperature (150 °C) and pressure (1 MPa) and greatly shorten the bonding time from hours to 20 min. A debonding experiment shows that the bonding strength between VACNTs and the metallized layer is so high that a break is less likely to occur at the bonding interface. read less USED (high confidence) C. Becker, F. Tavazza, and L. Levine, “Implications of the choice of interatomic potential on calculated planar faults and surface properties in nickel,” Philosophical Magazine. 2011. link Times cited: 15 Abstract: With the increasing use of molecular simulation to understan… read moreAbstract: With the increasing use of molecular simulation to understand deformation mechanisms in transition metals, it is important to assess how well the simulations reproduce physical behavior both near equilibrium and under more extreme conditions. In particular, it is important to examine whether simulations predict unusual deformation paths that are competitive with those experimentally observed. In this work we compare generalized planar fault energy landscapes and surface energies for various interatomic potentials with those from density functional theory calculations to examine how well these more complicated planar faults and surface energies are captured and whether any deformations are energetically competitive with the {111}⟨112⟩ slip observed in FCC crystals. To do this we examine not just the (111) fault orientation, but also the (100), (110), (210), (211), (311), and (331) orientations to test behavior outside of the fitting range of the interatomic potentials. We find that the shape of the (111)[11 ] stacking fault energy curve varies significantly with potential, with the ratio of unstable to stable stacking fault energies ranging from 1.22 to 14.07, and some deformation paths for non-(111) orientations give activation barriers less than 50% higher than the unstable stacking fault energies. These are important considerations when choosing an interatomic potential for deformation simulations. read less USED (high confidence) S. Pandey, T. J. Mountziaris, D. Venkataraman, and D. Maroudas, “Formation of core/shell-like ZnSe1-xTex nanocrystals due to equilibrium surface segregation,” Applied Physics Letters. 2010. link Times cited: 7 Abstract: We report results of equilibrium surface segregation in ZnSe… read moreAbstract: We report results of equilibrium surface segregation in ZnSe1−xTex nanocrystals based on a computational analysis of coupled compositional, structural, and volume relaxation of the nanocrystals that employs Monte Carlo and conjugate-gradient methods according to a first-principles-parameterized description of interatomic interactions. We have determined the equilibrium concentration distribution as a function of nanocrystal size and composition for nanocrystal morphologies that include faceted equilibrium crystal shapes. The results identify the nanoparticle size and composition ranges that allow for self-assembly of core/shell-like nanocrystal structures characterized by a Te-deficient core and a Te-rich shell. read less USED (high confidence) D. Cheng and M. Hou, “Structures, thermal stability, and melting behaviors of
free-standing pentagonal multi-shell Pd-Pt nanowires,” The European Physical Journal B. 2010. link Times cited: 13 USED (high confidence) M. Amini and B. Laird, “Crystal-melt interfacial free energy of binary hard spheres from capillary fluctuations,” Physical Review B. 2008. link Times cited: 42 Abstract: This is the publisher's version, also available electro… read moreAbstract: This is the publisher's version, also available electronically from http://journals.aps.org/prb/abstract/10.1103/PhysRevB.78.144112. read less USED (high confidence) L. Wang, H. Zhang, and X. Deng, “Influence of defects on mechanical properties of bicrystal copper grain boundary interfaces,” Journal of Physics D: Applied Physics. 2008. link Times cited: 10 Abstract: Defects play a key role in the determination of material pro… read moreAbstract: Defects play a key role in the determination of material properties, especially at small scales. The influence of several kinds of defects (point vacancies, line vacancies and cracks) on the deformation and fracture characteristics of a planar copper grain boundary interface with a 45° lattice misorientation is explored using molecular dynamics simulations and the embedded-atom method. Both tensile and shear modes of interfacial separation are considered. The results show that the crystalline defects can have a strong influence on the interfacial behaviours. The sensitivity of the mechanical properties of the interface to a defect type may be different under tension than under shear. It is found that some defect topologies can improve certain properties (e.g. strength and fracture strain) of the bicrystal interface system. read less USED (high confidence) D. Belashchenko, N. Kravchunovskaya, and O. Ostrovski, “Properties of iron under Earth’s core conditions: Molecular dynamics simulation with an embedded-atom method potential,” Inorganic Materials. 2008. link Times cited: 2 USED (high confidence) F. Lequien, J. Creuze, F. Berthier, and B. Legrand, “Dynamical equilibrium in nanoalloys.,” Faraday discussions. 2008. link Times cited: 19 Abstract: Using Monte Carlo simulations on a lattice-gas model, we stu… read moreAbstract: Using Monte Carlo simulations on a lattice-gas model, we study the segregation isotherm of a cluster made of thousands of atoms for a system that tends to phase separate, e.g., Cu-Ag. We show that the Ag segregation involves the vertices first, then the edges and finally the (111) and (100) facets. In these facets, the segregation starts on the outer shells, leading to a heterogeneous chemical composition. When the nominal Ag concentration (or the chemical potential difference delta(mu)c between Ag and Cu), is increased a dynamical equilibrium replaces the progressive evolution of the segregation towards the core of the facets: the whole facet oscillates between one pseudo Ag-pure state and another one corresponding to a rather Cu-pure core surrounded by Ag-enriched outer shells. A remarkable consequence is that very different concentrations can be observed for facets of equivalent orientation. This dynamical equilibrium occurs in a delta(mu) range that is very close to the critical value delta(mu)c associated with the first-order phase transition of the Fowler-Guggenheim type that affects the surfaces of semi-infinite alloys. These results, which have been obtained in the grand-canonical ensemble, can also be derived in the canonical ensemble due to a sufficient number of facets that behave with each other as a reservoir. read less USED (high confidence) D. Cheng, W. Wang, and S. Huang, “Thermal Evolution of Pd and Pd−Pt Clusters Supported on MgO(100),” Journal of Physical Chemistry C. 2007. link Times cited: 11 Abstract: In this work, we performed a Monte Carlo simulation study on… read moreAbstract: In this work, we performed a Monte Carlo simulation study on the thermal evolution of icosahedral Pd55, Pd43Pt12, and Pd13Pt42 clusters supported on the MgO(100) surface, using the second-moment approximation of the tight-binding potentials for the metal−metal interactions and the many-body potential energy surface for the metal−MgO(100) interaction. The potential energy surface here is obtained by fitting to ab initio calculation results (Vervisch, W.; Mottet, C.; Goniakowski, J. Phys. Rev. B 2002, 65, 245411). The solid−solid structural transformation from the icosahedral structure to the layered fcc structure is found for the Pd55, Pd43Pt12, and Pd13Pt42 clusters supported on the MgO(100) surface, determined by the changes of the total potential energies and variations of the deformation parameters. It is found that the supported Pd55, Pd43Pt12, and Pd13Pt42 clusters possess the layered epitaxial fcc structure at higher temperatures after structural transformation. In addition, the composition effect o... read less USED (high confidence) P. L. Williams, Y. Mishin, and J. C. Hamilton, “An embedded-atom potential for the Cu–Ag system,” Modelling and Simulation in Materials Science and Engineering. 2006. link Times cited: 430 Abstract: A new embedded-atom method (EAM) potential has been construc… read moreAbstract: A new embedded-atom method (EAM) potential has been constructed for Ag by fitting to experimental and first-principles data. The potential accurately reproduces the lattice parameter, cohesive energy, elastic constants, phonon frequencies, thermal expansion, lattice-defect energies, as well as energies of alternate structures of Ag. Combining this potential with an existing EAM potential for Cu, a binary potential set for the Cu–Ag system has been constructed by fitting the cross-interaction function to first-principles energies of imaginary Cu–Ag compounds. Although properties used in the fit refer to the 0 K temperature (except for thermal expansion factors of pure Cu and Ag) and do not include liquid configurations, the potentials demonstrate good transferability to high-temperature properties. In particular, the entire Cu–Ag phase diagram calculated with the new potentials in conjunction with Monte Carlo simulations is in satisfactory agreement with experiment. This agreement suggests that EAM potentials accurately fit to 0 K properties can be capable of correctly predicting simple phase diagrams. Possible applications of the new potential set are outlined. read less USED (high confidence) J. A. Brown and Y. Mishin, “Segregation and structural transformations at Σ = 3 grain boundaries in NiAl: A Monte-Carlo study,” Acta Materialia. 2005. link Times cited: 17 USED (high confidence) P. Moskovkin and M. Hou, “Thermal evolution of cluster assembled \mathsfNi_3Al materials modelled at the atomic scale,” The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics. 2003. link Times cited: 4 USED (high confidence) M. Horstemeyer, M. Baskes, and S. Plimpton, “LENGTH SCALE AND TIME SCALE EFFECTS ON THE PLASTIC FLOW OF FCC METALS,” Acta Materialia. 2001. link Times cited: 268 USED (high confidence) A. Landa, P. Wynblatt, D. J. Siegel, J. B. Adams, O. Mryasov, and X. Liu, “DEVELOPMENT OF GLUE-TYPE POTENTIALS FOR THE Al-Pb SYSTEM: PHASE DIAGRAM CALCULATION,” Acta Materialia. 2000. link Times cited: 67 USED (high confidence) X. W. Zhou and H. Wadley, “Atomistic simulations of low energy ion assisted vapor deposition of metal multilayers,” Journal of Applied Physics. 2000. link Times cited: 21 Abstract: The properties of giant magnetoresistance multilayers are a … read moreAbstract: The properties of giant magnetoresistance multilayers are a sensitive function of the vapor deposition process used for their synthesis. The highest magnetoresistance occurs when deposition results in interfaces that are flat and chemically separated. Molecular dynamics simulations have been used to explore the potential benefits of low energy xenon ion assistance during the physical vapor deposition of Ni/Cu/Ni multilayers grown in the [111] direction from thermalized metal fluxes characteristic of molecular beam epitaxy. The simulations indicated that the roughness of the interfaces was significantly reduced as the ion energy was increased from 0 to 5 eV. However, increasing the ion energy above 2 eV also resulted in significant copper–nickel intermixing at the nickel on copper interface. Interface flattening without intermixing could be achieved using a modulated low energy ion assistance strategy in which the first half of each new material layer was deposited without ion assistance, while the remaind... read less USED (high confidence) D. Udler and D. Seidman, “Solute-atom segregation/structure relations at high-angle (002) twist boundaries in dilute Ni−Pt alloys,” Interface Science. 1995. link Times cited: 15 USED (high confidence) R. Najafabadi, H. Y. Wang, D. Srolovitz, and R. LeSar, “A new method for the simulation of alloys: Application to interfacial segregation,” Acta Metallurgica Et Materialia. 1991. link Times cited: 35 USED (high confidence) X. W. Zhou and H. Wadley, “Atomistic simulation of the vapor deposition of Ni/Cu/Ni multilayers: Incident adatom angle effects,” Journal of Applied Physics. 2000. link Times cited: 33 Abstract: Molecular dynamics simulations have been used to explore the… read moreAbstract: Molecular dynamics simulations have been used to explore the effects of incident adatom angle upon the atomic scale structure of Ni/Cu/Ni multilayers grown by vapor deposition under controlled incident atom energy conditions. For incident atom energies of 1 eV or less, increasing the incident angle increased interfacial roughness, resulted in void formation in the nickel layer, and intermixing at the interfaces between metal layers. The interfacial roughness that formed during low impact energy oblique angle deposition was significantly reduced by substrate rotation during growth. However, rotation had no beneficial effects upon interfacial mixing. The use of a higher incident atom energy (⩾5 eV/atom) resulted in flatter interfaces and eliminated voids under oblique incidence conditions, but it also caused more severe interfacial mixing by an atomic exchange mechanism. When low (thermal) impact energies were used to deposit the first few monolayers of each new metal layer, intermixing by the exchange mech... read less USED (low confidence) A. Abu-Odeh, B. Uberuaga, and M. Asta, “Barrier-free predictions of short-range ordering/clustering kinetics in binary FCC solid solutions,” Acta Materialia. 2023. link Times cited: 1 USED (low confidence) Y. Peng, Z.-an Tian, Q. Zheng, Q. Xie, and T. Gao, “Effect of Graphene Substrate on Melting of Cu Nanoparticles,” SSRN Electronic Journal. 2023. link Times cited: 0 USED (low confidence) S. Lian, J. Wang, H. Swart, and J. J. Terblans, “Molecular dynamics simulation and thermodynamics calculation on surface segregation in Ni-Cu nano-films under stress,” Physica Scripta. 2022. link Times cited: 0 Abstract: The surface segregation of Cu atoms in a Ni-Cu system was in… read moreAbstract: The surface segregation of Cu atoms in a Ni-Cu system was investigated using molecular dynamics simulations. Thermodynamic calculations were performed to verify the results of the molecular dynamics simulations. For the thermodynamic calculations, a model for evaluating the influence of stress on surface segregation was developed using the modified Darken model in combination with the broken-bond model. Using molecular dynamics simulations, it was found that the enrichment of Cu atoms occurred for a free-standing Ni-10 at.% Cu film consisting of 20 layers. Simultaneously, the stress distribution across the Ni-Cu thin film is obtained. The thermodynamic calculation results show that the influence of stress on the surface segregation cannot be ignored because of the considerable surface stress. Surface tension stress promotes the surface segregation of copper in Cu-Ni alloys due to the larger lattice parameter of copper than nickel, which leads to the reduction of surface strain energy. When the thickness is greater than 31 nm (or the number of layers exceeds 89), the size effect disappears, i.e., the surface concentration doesn’t increase with the increase of thickness. The calculation results obtained by the Bragg-William equation used for the surface segregation in equilibrium are in good agreement with the thermodynamic calculation and molecular dynamics simulation results. read less USED (low confidence) V. Samsonov, I. Talyzin, A. Kartoshkin, S. Vasilyev, and M. Alymov, “On the problem of stability/instability of bimetallic core-shell nanostructures: Molecular dynamics and thermodynamic simulations,” Computational Materials Science. 2021. link Times cited: 7 USED (low confidence) A. Beaucamp, K. Nagai, T. Hirayama, M. Okada, H. Suzuki, and Y. Namba, “Elucidation of material removal mechanism in float polishing,” Precision Engineering. 2021. link Times cited: 4 USED (low confidence) G. Park, B. Beeler, and M. Okuniewski, “An atomistic study of defect energetics and diffusion with respect to composition and temperature in γU and γU-Mo alloys,” Journal of Nuclear Materials. 2021. link Times cited: 10 USED (low confidence) H. Wang, M. Wang, A. Shahabi, A. Karma, and M. Upmanyu, “Stability and energetics of two-dimensional surface crystals in liquid AuSi thin films and nanoscale droplets,” Physical Review Materials. 2020. link Times cited: 1 Abstract: Segregation at surfaces of metal-covalent binary liquids is … read moreAbstract: Segregation at surfaces of metal-covalent binary liquids is often non-classical and in extreme cases such as AuSi, the surface crystallizes above the melting point. In this study, we employ atomic-scale computational frameworks to study the surface crystallization of AuSi films and droplets as a function of composition, temperature and size. For temperatures in the range $T_s^\ast=765-780$K above the melting point $(T_s^\ast\approx1.3\,T_m)$, both thin film and droplet surfaces undergo a first order transition, from a 2D Au$_2$Si crystalline phase to a laterally disordered yet stratified layer. The thin film surfaces exhibit an effective surface tension that increases with temperature and decreases with Si concentration. On the other hand, for droplets in the size range $10-30$ nm, the bulk Laplace pressure alters the surface segregation as it occurs with respect to a strained bulk. Above $T_s^\ast$ the size effect on the surface tension is small, while for $T read less USED (low confidence) F. Fischer, G. Schmitz, and S. Eich, “A systematic study of grain boundary segregation and grain boundary formation energy using a new copper–nickel embedded-atom potential,” Acta Materialia. 2019. link Times cited: 32 USED (low confidence) F. Fischer, G. Schmitz, and S. Eich, “A Systematic Study of Grain Boundary Segregation and Grain Boundary Formation Energy Using a New Copper-Nickel Embedded-Atom Potential,” Computational Materials Science eJournal. 2019. link Times cited: 0 Abstract: In this atomistic study on the copper–nickel system, a new e… read moreAbstract: In this atomistic study on the copper–nickel system, a new embedded-atom alloy potential between copper and nickel is fitted to experimental data on the mixing enthalpy, taking available potentials for the pure components from literature. The resulting phase boundaries of the new potential are in very good agreement with a recent CALPHAD prediction. Using this new potential, a high angle symmetrical tiltΣ5 and a coherent Σ3 twin grain boundary (GB) are chosen for a systematic investigation of equilibriumGB segregation in the semi-grandcanonical ensemble at temperatures from 400 K to 800 K. Applying thermodynamically accurate integration techniques, the GB formation energies are calculated exactly and as an absolute value for every temperature and composition, which also enables the evaluation of GB excess entropies. The thorough thermodynamic model of GBs developed by Frolov and Mishin is excellently confirmed by the simulations quantitatively, if the impact of both segregation and GB tension on the change in GB formation energy is accounted for. In the case of the Σ3 coherent GB, it turns out that the change in GB formation energy at low temperatures is for the most part attributed to the GB tension, while segregation only has a small influence. This demonstrated effect of GB tensions should also be taken into account in the interpretation of experiments. read less USED (low confidence) Q. Xiong, T. Kitamura, and Z. Li, “Nanocrystallization in single-crystal copper under laser shock compression: A molecular dynamics study,” Materials Science and Engineering: A. 2019. link Times cited: 26 USED (low confidence) H. N. Pishkenari, F. S. Yousefi, and A. Taghibakhshi, “Determination of surface properties and elastic constants of FCC metals: a comparison among different EAM potentials in thin film and bulk scale,” Materials Research Express. 2018. link Times cited: 22 Abstract: Three independent elastic constants C11, C12, and C44 were c… read moreAbstract: Three independent elastic constants C11, C12, and C44 were calculated and compared using available potentials of eight different metals with FCC crystal structure; Gold, Silver, Copper, Nickel, Platinum, Palladium, Aluminum and Lead. In order to calculate the elastic constants, the second derivative of the energy density of each system was calculated with respect to different directions of strains. Each set of the elastic constants of the metals in bulk scale was compared with experimental results, and the average relative error was for each was calculated and compared with other available potentials. Then, using the Voigt-Reuss-Hill method, approximated values for Young and shear moduli and Poisson’s ratio of the FCC metals in the bulk scale were found for each potential. Furthermore, to observe the surface effects on the metals in nanoscale, surface elastic constants of the thin films of the metals have been calculated. In the study of the thin films of materials in nanoscale, the number of surface atoms is considerable compared to all atoms of the object. This leads to an increase in the surface effects, which influence the elastic properties. By considering this fact and employing related definitions and equations, the properties of the thin films of the metals were calculated, and the surface effects for different crystallographic directions were compared. Subsequently, in some cases, comparisons among characteristics of the metals in the thin film and bulk material were made. read less USED (low confidence) T. Sipkens and K. Daun, “Effect of Surface Interatomic Potential on Thermal Accommodation Coefficients Derived from Molecular Dynamics,” The Journal of Physical Chemistry C. 2018. link Times cited: 14 Abstract: This work investigates how the interatomic surface potential… read moreAbstract: This work investigates how the interatomic surface potential influences molecular dynamics (MD)-derived thermal accommodation coefficients (TACs). Iron, copper, and silicon surfaces are considered over a range of temperatures that include their melting points. Several classes of potentials are reviewed, including two-body, three-body, and bond-order force fields. MD-derived densities and visualization of the surfaces are used to explain the differences in the parameterizations of these potentials within the context of gas–surface scattering. Finally, TACs are predicted for a range of gas–surface combinations, and recommended values of the TAC are selected that take into account the robustness and uncertainties of each of the considered parameterizations. Further, it is observed that there is a significant change in the TAC about phase changes that must be taken into account for applications with a large range of surface temperatures. read less USED (low confidence) S. Eich and G. Schmitz, “Embedded-atom study of grain boundary segregation and grain boundary free energy in nanosized iron–chromium tricrystals,” Acta Materialia. 2018. link Times cited: 22 USED (low confidence) M. Kozłowski, D. Scopece, J. Janczak-Rusch, L. Jeurgens, R. Abdank-Kozubski, and D. Passerone, “Validation of an Embedded-Atom Copper Classical Potential via Bulk and Nanostructure Simulations,” Diffusion Foundations. 2017. link Times cited: 0 Abstract: The validation of classical potentials for describing multic… read moreAbstract: The validation of classical potentials for describing multicomponent materials in complex geometries and their high temperature structural modifications (disordering and melting) requires to verify both a faithful description of the individual phases and a convincing scheme for the mixed interactions, like it is the case of the embedded atom scheme. The present paper addresses the former task for an embedded atom potential for copper, namely the widely adopted parametrization by Zhou, through application to bulk, surface and nanocluster systems. It is found that the melting point is underestimated by 200 degrees with respect to experiment, but structural and temperature-dependent properties are otherwise faithfully reproduced. read less USED (low confidence) Z. Zhao, F. Wang, A. Fisher, Y. Shen, and D. Cheng, “Phase stability and segregation behavior of nickel-based nanoalloys based on theory and simulation,” Journal of Alloys and Compounds. 2017. link Times cited: 15 USED (low confidence) C. Qi, B. Xu, L. Kong, and J. Li, “Solid-liquid interfacial free energy and its anisotropy in the Cu-Ni binary system investigated by molecular dynamics simulations,” Journal of Alloys and Compounds. 2017. link Times cited: 21 USED (low confidence) N. Takagi, K. Ishimura, M. Matsui, R. Fukuda, M. Ehara, and S. Sakaki, “Core–Shell versus Other Structures in Binary Cu38–nMn Nanoclusters (M = Ru, Rh, Pd, Ag, Os, Ir, Pt, and Au; n = 1, 2, and 6): Theoretical Insight into Determining Factors,” Journal of Physical Chemistry C. 2017. link Times cited: 14 Abstract: DFT calculations of binary transition-metal nanoclusters Cu3… read moreAbstract: DFT calculations of binary transition-metal nanoclusters Cu38–nMn (M = Ru, Rh, Pd, Ag, Os, Ir, Pt, and Au; n = 1, 2, and 6) clearly show that a core–shell structure Cu32M6(core) with M in the core is stable for M = Ru, Rh, Os, and Ir but unstable for M = Pd, Ag, Pt, and Au. These results are consistent with the segregation energies evaluated for Cu37M. Electron population is more accumulated on the core M atoms in Cu38–nMn(core) (M = Ru, Rh, Os, and Ir) than on the core Cu atoms in Cu38. Such electron accumulation substantially occurs for M = Ru, Rh, Os, and Ir because the d orbitals of these transition metals are not fully occupied. A linear relationship was first found between the segregation energy and the increase in the d-orbital population of the core atom, indicating that the electron accumulation at the Mn core is one of the important factors for the segregation energy and the stabilization of the core–shell structure; in other words, a core–shell structure with M atom(s) in the core is stable whe... read less USED (low confidence) C. Qi, J. Li, B. Xu, L. Kong, and S. Zhao, “Atomistic characterization of solid-liquid interfaces in the Cu-Ni binary alloy system,” Computational Materials Science. 2016. link Times cited: 15 USED (low confidence) J. Rickman, J. Rickman, M. Harmer, and H. M. Chan, “Grain-boundary layering transitions and phonon engineering,” Surface Science. 2016. link Times cited: 12 USED (low confidence) S. M. Rassoulinejad-Mousavi, Y. Mao, and Y. Zhang, “Evaluation of Copper, Aluminum and Nickel Interatomic Potentials on Predicting the Elastic Properties,” arXiv: Computational Physics. 2016. link Times cited: 63 Abstract: Choice of appropriate force field is one of the main concern… read moreAbstract: Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale has been becoming much more widespread, it is necessary to determine an adequate potential which accurately models the interaction of the atoms for desired applications. In this framework, reliability of multiple embedded atom method based interatomic potentials for predicting the elastic properties was investigated. Assessments were carried out for different copper, aluminum and nickel interatomic potentials at room temperature which is considered as the most applicable case. Examined force fields for the three species were taken from online repositories of National Institute of Standards and Technology (NIST), as well as the Sandia National Laboratories, the LAMMPS database. Using molecular dynamic simulations, the three independent elastic constants, C11, C12 and C44 were found for Cu, Al and Ni cubic single crystals. Voigt-Reuss-Hill approximation was then implemented to convert elastic constants of the single crystals into isotropic polycrystalline elastic moduli including Bulk, Shear and Young's modulus as well as Poisson's ratio. Simulation results from massive molecular dynamic were compared with available experimental data in the literature to justify the robustness of each potential for each species. Eventually, accurate interatomic potentials have been recommended for finding each of the elastic properties of the pure species. Exactitude of the elastic properties was found to be sensitive to the choice of the force fields. Those potentials were fitted for a specific compound may not necessarily work accurately for all the existing pure species. read less USED (low confidence) L. E. Kar’kina, I. N. Kar’kin, A. R. Kuznetsov, I. Razumov, P. Korzhavyi, and Y. Gornostyrev, “Solute-grain boundary interaction and segregation formation in Al : First principles calculations and molecular dynamics modeling,” Computational Materials Science. 2016. link Times cited: 33 USED (low confidence) E. S. Wise, M. Liu, and T. Miller, “Sputtering of cubic metal crystals by low-energy xenon-ions,” Computational Materials Science. 2015. link Times cited: 5 USED (low confidence) L. Deng, H. Deng, J.-feng Tang, X. Zhang, S. Xiao, and W. Hu, “Monte Carlo simulations of strain-driven elemental depletion or enrichment in Cu95Al5 and Cu90Al10 alloys,” Computational Materials Science. 2015. link Times cited: 1 USED (low confidence) M. Tavakol, M. Mahnama, and R. Naghdabadi, “Mechanisms Governing Microstructural Evolution During Consolidation of Nanoparticles,” Materials and Manufacturing Processes. 2015. link Times cited: 11 Abstract: In micron-scale, powder consolidation process is driven by d… read moreAbstract: In micron-scale, powder consolidation process is driven by diffusion phenomenon, while in nano-scale the higher surface energy of particles leads to some anomalous behaviors within the process. In order to investigate the nano-sintering occurrence, an atomistic approach is employed via molecular dynamics simulations. Within this approach, the effect of particle size and temperature is examined. The study of particle structure emphasizes on a transition on the governing mechanism of process depending on the material energy levels. The results show that in a specific particle size at low temperatures, the main sintering mechanism is the plastic deformation, while at elevated temperatures it switches to the surface diffusion. Calculating the sintering activation energy, an anomalous trend is observed with the variations in the particle size. This trend can be described by annihilation of the grain boundary. The identified governing sintering mechanisms are presented in the sintering governing mechanism diagram. The diagram shows that the temperature, at which the main mechanism switches, depends on the particle size. The importance of this finding is that below the switching temperature, increasing time or temperature does not increase the efficiency of the process, significantly. read less USED (low confidence) H. Ren and T.-Y. Zhang, “H concentrations and stresses in Pd nanoparticles,” Materials Letters. 2014. link Times cited: 8 USED (low confidence) X. Zhang, H. Deng, S. Xiao, J.-feng Tang, L. Deng, and W. Hu, “Effect of Re content on the γ/γ′ interface: A Monte Carlo simulation,” Computational Materials Science. 2014. link Times cited: 5 USED (low confidence) Y. Woo et al., “Low temperature growth of complete monolayer graphene films on Ni-doped copper and gold catalysts by a self-limiting surface reaction,” Carbon. 2013. link Times cited: 32 USED (low confidence) L. Liang, M. Li, F.-G. Qin, and Y. Wei, “Temperature effect on elastic modulus of thin films and nanocrystals,” Philosophical Magazine. 2013. link Times cited: 30 Abstract: The stability of nanoscale devices is directly related to el… read moreAbstract: The stability of nanoscale devices is directly related to elasticity and the effect of temperature on the elasticity of thin films and nanocrystals. The elastic instability induced by rising temperature will cause the failure of integrated circuits and other microelectronic devices in service. The temperature effect on the elastic modulus of thin films and nanocrystals is unclear although the temperature dependence of the modulus of bulk materials has been studied for over half a century. In this paper, a theoretical model of the temperature-dependent elastic modulus of thin films and nanocrystals is developed based on the physical definition of the modulus by considering the size effect of the related cohesive energy and the thermal expansion coefficient. Moreover, the temperature effect on the modulus of Cu thin films is simulated by the molecular dynamics method. The results indicate that the elastic modulus decreases with increasing temperature and the rate of the modulus decrease increases with reducing thickness of thin films. The theoretical predictions based on the model are consistent with the results of computational simulations, semi-continuum calculations and the experimental measurements for Cu, Si thin films and Pd nanocrystals. read less USED (low confidence) J. Li, Y. Dai, and X. Dai, “Long-range n-body potential and applied to atomistic modeling the formation of ternary metallic glasses,” Intermetallics. 2012. link Times cited: 20 USED (low confidence) J. Hoyt, M. Asta, and A. Karma, “Atomistic Simulations of Solute Trapping and Solute Drag.” 2012. link Times cited: 2 USED (low confidence) H. Liu, R. Zhang, R. Yan, J. Li, B. Wang, and K. Xie, “Insight into CH4 dissociation on NiCu catalyst: A first-principles study,” Applied Surface Science. 2012. link Times cited: 59 USED (low confidence) Z. Jian, N. Li, M. Zhu, J. Chen, F. Chang, and W. Jie, “Temperature dependence of the crystal–melt interfacial energy of metals,” Acta Materialia. 2012. link Times cited: 23 USED (low confidence) C. Zhang, J. Han, S. Huang, and J. Shen, “Chen’s Lattice Inversion Embedded-Atom Method for Nial and Ni3Al Alloy,” Applied Mechanics and Materials. 2011. link Times cited: 0 Abstract: We explored a new type alloy EAM potential (CLI-EAM) that th… read moreAbstract: We explored a new type alloy EAM potential (CLI-EAM) that the value of atomic electron density and pair potential between distinct atoms are obtained by Chen’s lattice inversion based on first-principles calculations. The alloy CLI-EAM potential acquired from NiAl alloy can also apply in Ni3Al successfully and the results of basic properties agreed with the experiments. The results of formation energy of point defects of NiAl and Ni3Al alloy indicate that the structural defects are anti-site defects of Al when enrichments of Al atoms. read less USED (low confidence) L. Deng, W. Hu, H. Deng, S. Xiao, and J.-feng Tang, “Au–Ag Bimetallic Nanoparticles: Surface Segregation and Atomic-Scale Structure,” Journal of Physical Chemistry C. 2011. link Times cited: 99 Abstract: Monte Carlo simulations were performed to study systematical… read moreAbstract: Monte Carlo simulations were performed to study systematically the surface segregation behaviors and atomic-scale structural features of Au–Ag nanoparticles for a range of alloy compositions, particle sizes, and temperatures. Segregation of Ag to the surface was observed in all the particles considered. The surface segregation was promoted by increasing the particle sizes or Ag compositions and decreasing nanoparticles’ temperatures. It was found that the most stable mixing patterns are the onionlike structure with Ag-rich shell for small particles, and the alloyed-core/layered-shell structure for large particles. Accordingly, the calculated alloying extents based on Monte Carlo simulations are consistent with experimental EXAFS analysis, which indicates more obvious alloying features in nanoparticles with larger sizes or at higher temperatures, and more obvious segregated features in nanoparticles under the opposite conditions. The size distribution of Au ensembles on different coordinated sites was anal... read less USED (low confidence) C. Vurdu and Z. B. Güvenç, “H(D) → D(H) + Cu(111) collision system: molecular dynamics study of surface temperature effects.,” The Journal of chemical physics. 2011. link Times cited: 10 Abstract: All the channels of the reaction dynamics of gas-phase H (or… read moreAbstract: All the channels of the reaction dynamics of gas-phase H (or D) atoms with D (or H) atoms adsorbed onto a Cu(111) surface have been studied by quasiclassical constant energy molecular dynamics simulations. The surface is flexible and is prepared at different temperature values, such as 30 K, 94 K, and 160 K. The adsorbates were distributed randomly on the surface to create 0.18 ML, 0.28 ML, and 0.50 ML of coverages. The multi-layer slab is mimicked by a many-body embedded-atom potential energy function. The slab atoms can move according to the exerted external forces. Treating the slab atoms non-rigid has an important effect on the dynamics of the projectile atom and adsorbates. Significant energy transfer from the projectile atom to the surface lattice atoms takes place especially during the first impact that modifies significantly the details of the dynamics of the collisions. Effects of the different temperatures of the slab are investigated in this study. Interaction between the surface atoms and the adsorbates is modeled by a modified London-Eyring-Polanyi-Sato (LEPS) function. The LEPS parameters are determined by using the total energy values which were calculated by a density functional theory and a generalized gradient approximation for an exchange-correlation energy for many different orientations, and locations of one- and two-hydrogen atoms on the Cu(111) surface. The rms value of the fitting procedure is about 0.16 eV. Many different channels of the processes on the surface have been examined, such as inelastic reflection of the incident hydrogen, subsurface penetration of the incident projectile and adsorbates, sticking of the incident atom on the surface. In addition, hot-atom and Eley-Rideal direct processes are investigated. The hot-atom process is found to be more significant than the Eley-Rideal process. Furthermore, the rate of subsurface penetration is larger than the sticking rate on the surface. In addition, these results are compared and analyzed as a function of the surface temperatures. read less USED (low confidence) X. Dai, L. Zhao, C. Chen, and J. Li, “Molecular Statics Calculations of the Phase Stability for Binary Alloys Based on the Long-Range Empirical Interatomic Potential,” Journal of the Physical Society of Japan. 2011. link Times cited: 3 Abstract: A scheme is proposed in the present study to predict the pha… read moreAbstract: A scheme is proposed in the present study to predict the phase stability of binary alloys in the fcc–fcc metal systems. Based on the long-range empirical potential model, the interatomic potentials are first constructed for 15 binary metal systems of Cu, Ag, Au, Ni, Pd, and Pt, and then molecular statics calculations are carried out to predict the heats of formation of the disordered solid solutions in these systems. It is found that the predicted results by the present scheme match well with those obtained by experiments or ab initio calculations, exhibiting a more precise feature than the Miedema's model and Johnson's calculations. According to the predicted heats of formation, the phase stability of the alloys in the 15 fcc–fcc metal systems are predicted in the present study, which are satisfactorily consistent with the corresponding experimental phase diagrams. read less USED (low confidence) A. L. Chen, Z. Luo, and M. Akbulut, “Ionic liquid mediated auto-templating assembly of CaCO3-chitosan hybrid nanoboxes and nanoframes.,” Chemical communications. 2011. link Times cited: 19 Abstract: Herein we report an innovative approach using ionic liquid (… read moreAbstract: Herein we report an innovative approach using ionic liquid (1-butyl-3-methyl-imidazolium chloride) mediated auto-templating assembly of CaCO(3) and chitosan to produce well-defined hollow inorganic-organic nanoboxes and nanoframes. By varying experimental conditions, size and shell-thicknesses of hollow nanostructures can be adjusted from 200 to 400 nm and 15 to 75 nm, respectively. read less USED (low confidence) E. Cortés and F. M. Torres, “Interface Potential Modeling in a Finite Crystal,” Advanced Materials Research. 2010. link Times cited: 0 Abstract: In this paper a model was proposed to calculate the interfac… read moreAbstract: In this paper a model was proposed to calculate the interface potential of a non ideal finite crystal. Most of the research in this issue usually assume ideal conditions to work with infinite perfect crystals. The model includes a perturbative potential to consider an effect associated to finite size crystal and superficial atomic rearrangement. This effect is considered to be in a first order. The model was applied to graphite , as an example, mainly because of its theoretical interest for wastewater electrochemical treatment. read less USED (low confidence) D. Belashchenko, N. Kravchunovskaya, and O. Ostrovski, “Molecular dynamics calculation of surface tension of liquid metals using the embedded atom model,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2010. link Times cited: 9 USED (low confidence) P. L. Williams and Y. Mishin, “Thermodynamics of grain boundary premelting in alloys. II. Atomistic simulation,” Acta Materialia. 2009. link Times cited: 56 USED (low confidence) A. Züttel, A. Borgschulte, L. Schlapbach, I. Chorkendorff, and S. Suda, “Properties of Hydrogen.” 2008. link Times cited: 36 USED (low confidence) F. Lequien, J. Creuze, F. Berthier, I. Braems, and B. Legrand, “Superficial segregation, wetting, and dynamical equilibrium in bimetallic clusters: A Monte Carlo study,” Physical Review B. 2008. link Times cited: 32 Abstract: Using Monte Carlo simulations on a lattice-gas model within … read moreAbstract: Using Monte Carlo simulations on a lattice-gas model within the pseudo-grand-canonical ensemble, we study the competition between superficial segregation, wetting and a core dynamical equilibrium for nanoparticles made of thousands of atoms in a system that tends to phase separate, e.g., Cu-Ag. Increasing the chemical potential difference $\ensuremath{\Delta}\ensuremath{\mu}$ between Ag and Cu (or the nominal Ag concentration) at a temperature lower than the critical temperature for the phase separation in the infinite crystal, we show that the cluster goes through different stages: (i) Ag-superficial segregation that involves the vertices first, then the edges, and finally the (111) and (001) facets; (ii) prewetting that leads to Ag enrichment on the shells close to the cluster surface; (iii) a dynamical equilibrium that affects all the internal shells jointly, similar to the first-order phase transition due to the miscibility gap in an infinite crystal; and (iv) again standard segregation. Moreover, we show that a similar behavior occurs for the cluster facets if the temperature is lower than the critical temperatures of the first-order phase transition of the corresponding surfaces of semi-infinite crystals. A remarkable consequence of those dynamical equilibria is that very different concentrations of the facets on one hand and of the whole cluster on the other hand can be observed at a given $\ensuremath{\Delta}\ensuremath{\mu}$. read less USED (low confidence) L. Li, G.-H. Yu, and F. Zhu, “SEGREGATION OF Cu IN THE Cu/Ni MULTILAYERS,” Modern Physics Letters B. 2008. link Times cited: 0 Abstract: The segregation of Cu atoms in the Cu/Ni multilayers was inv… read moreAbstract: The segregation of Cu atoms in the Cu/Ni multilayers was investigated by means of the full-potential linearized augmented plane-wave method with the generalized-gradient approximation formula. We investigated the segregation of Cu atoms when the Cu/Ni slab is along the (001) and (111) directions, respectively. The results obtained show that at most one-layer Cu atoms can segregate to the Ni surface when Ni films are deposited on the Cu substrate and the segregation of Cu atoms is not sensitive to the orientation of the Cu/Ni slab surface. The result of Cu segregation is to reduce the vacuum effect. read less USED (low confidence) E. Webb and J. Hoyt, “Molecular dynamics study of liquid metal infiltration during brazing,” Acta Materialia. 2008. link Times cited: 13 USED (low confidence) Y. Wen and J.-min Zhang, “Surface energy calculation of the bcc metals by using the MAEAM,” Computational Materials Science. 2008. link Times cited: 47 USED (low confidence) M. Chandler, M. Horstemeyer, M. Baskes, G. Wagner, P. M. Gullett, and B. Jelinek, “Hydrogen effects on nanovoid nucleation at nickel grain boundaries,” Acta Materialia. 2008. link Times cited: 29 USED (low confidence) D. Belashchenko, O. Kuskov, and O. Ostrovski, “Application of the embedded-atom method to liquid Fe-S solutions,” Inorganic Materials. 2007. link Times cited: 7 USED (low confidence) F. Ma and K. Xu, “Using dangling bond density to characterize the surface energy of nanomaterials,” Surface and Interface Analysis. 2007. link Times cited: 30 Abstract: Taking f.c.c Ag, Al, Au, Ir, Pd, Pt, Rh and b.c.c Cr, Fe, Mo… read moreAbstract: Taking f.c.c Ag, Al, Au, Ir, Pd, Pt, Rh and b.c.c Cr, Fe, Mo, Nb, Ta, V, W as examples, the energetic and bonding features of unrelaxed cubic nanoparticles were investigated by the modified embedded atom method. The surface free energy increases almost inversely with the decreasing feature sizes. This is the essential reason for the fantastic microstructures and distinct properties observed at the nanometer scale. According to the analysis on atomic bonding states, we further found that the size‐dependent surface energy is directly associated with the dangling bond density. Summing up these two aspects, the dangling bond density, a microscopic parameter, is believed to be one of the intrinsic physical quantities characterizing the structures and properties of nanomaterials. Copyright © 2007 John Wiley & Sons, Ltd. read less USED (low confidence) X.-L. Song, J.-min Zhang, and K. Xu, “Atomistic simulation of point defects in L12-type Au3Cu ordered alloy,” Journal of Alloys and Compounds. 2007. link Times cited: 8 USED (low confidence) J.-min Zhang, Y. Wen, and K. Xu, “Atomic simulation of the point defects in three low‐index surfaces of BCC transition metals with the MAEAM,” Surface and Interface Analysis. 2007. link Times cited: 0 Abstract: The favorable position of an adatom and the formation energi… read moreAbstract: The favorable position of an adatom and the formation energies of a single vacancy and an adatom‐vacancy pair in three low‐index surfaces of body‐centered cubic (BCC) transition metals have been calculated by using the modified analytical embedded atom method (MAEAM). The favorable position of an adatom is at the fourfold and twofold positions above the (100) and (110) surfaces respectively, but it is deviated $(3 - \sqrt{6})a/3$ from the threefold position of the (111) surface. Either the heights of the adatom from the top atomic layer, or the formation energies of a single vacancy, or an adatom‐vacancy pair decrease in sequence of the (110), (100) and (111) surfaces for each metal. Furthermore, the formation energy of an adatom‐vacancy pair is always lower than that of a single vacancy for each low‐index surface of each metal, which shown the formation of adatom‐vacancy pair is more energetically favorable than the vacancy for the BCC transition metals. Copyright © 2007 John Wiley & Sons, Ltd. read less USED (low confidence) P. Yang, C. Dao-Jian, H. Shi-ping, and W. Wen-chuan, “Melting Behaviour of Core-Shell Structured Ag?Rh Bimetallic Clusters,” Chinese Physics Letters. 2007. link Times cited: 1 Abstract: The melting behaviour of four typical core-shell structured … read moreAbstract: The melting behaviour of four typical core-shell structured 309-atom Ag–Rh bimetallic clusters, with decahedral and icosahedral geometric configurations, is investigated by using molecular dynamics simulation, based on the Sutton–Chen potential. The initial atomic configurations are obtained from semi-grand canonical ensemble Monte Carlo simulations. It is found that the melting point temperature Tm increases with the mole fraction of Rh in the bimetallic clusters, and Tm of Ag–Rh icosahedral clusters is higher than those of Ag–Rh decahedral clusters with the same Rh mole fraction. It is also found that the Ag atoms lie on the surface of Ag–Rh bimetallic clusters even after melting. read less USED (low confidence) E. Zhurkin and M. Hou, “An atomistic study of mechanical deformation of nanostructured Ni3Al synthesized by cluster compaction,” Journal of Alloys and Compounds. 2007. link Times cited: 2 USED (low confidence) P. Moskovkin and M. Hou, “Metropolis Monte Carlo predictions of free Co–Pt nanoclusters,” Journal of Alloys and Compounds. 2007. link Times cited: 22 USED (low confidence) C.-G. Yu, S. Liao, and H. Deng, “The Rh influence on the surface distribution of the ternary alloy Pt–Pd–Rh,” Applied Surface Science. 2007. link Times cited: 7 USED (low confidence) J.-min Zhang, Y. Wen, and K. Xu, “Calculation of the formation energies of isolated vacancy and adatom–vacancy pair at low-index surfaces of fcc metals with MAEAM,” Applied Surface Science. 2007. link Times cited: 13 USED (low confidence) D. Cheng, S. Huang, and W. Wang, “Structures of small Pd Pt bimetallic clusters by Monte Carlo simulation,” Chemical Physics. 2006. link Times cited: 34 USED (low confidence) M. Finnis and M. Rühle, “Structures of Interfaces in Crystalline Solids,” Materials Science and Technology. 2006. link Times cited: 3 Abstract: Interfaces in materials may be grain boundaries between like… read moreAbstract: Interfaces in materials may be grain boundaries between like crystals or phase boundaries between unlike crystals. Experimental approaches for the determination of the atomic structures of the interfaces are reviewed with emphasis on high-resolution electron microscopy (HREM). It will be shown that information on orientation relationship between the adjacent grains, the translation state and atomic relaxations can be elaborated with high precision. In a case study, the structures of one specific grain boundary in Al2O3 will be discussed in detail. Such experimental studies have provided a mass of structural information in recent years. read less USED (low confidence) D. Cheng, S. Huang, and W. Wang, “Thermal behavior of core-shell and three-shell layered clusters: Melting of Cu 1 Au 54 and Cu 12 Au 43,” Physical Review B. 2006. link Times cited: 71 Abstract: The meltinglike transition of the ${\mathrm{Cu}}_{1}{\mathrm… read moreAbstract: The meltinglike transition of the ${\mathrm{Cu}}_{1}{\mathrm{Au}}_{54}$ and ${\mathrm{Cu}}_{12}{\mathrm{Au}}_{43}$ clusters is investigated by canonical Monte Carlo simulations, based on the second-moment approximation of the tight-binding potentials. The structures of both the ${\mathrm{Cu}}_{1}{\mathrm{Au}}_{54}$ and ${\mathrm{Cu}}_{12}{\mathrm{Au}}_{43}$ clusters, shown to be icosahedral, are obtained from the so-called semi-grand-canonical ensemble Monte Carlo simulation at $100\phantom{\rule{0.3em}{0ex}}\mathrm{K}$. A core-shell structure is found in ${\mathrm{Cu}}_{1}{\mathrm{Au}}_{54}$, with a single Cu atom in the center and 54 Au atoms on the surface and in interior shells of the cluster. On the other hand, ${\mathrm{Cu}}_{12}{\mathrm{Au}}_{43}$ possesses a three-shell onionlike structure, with a single Au atom located in the center, 12 Cu atoms in the middle shell, and 42 Au atoms occupying the surface shell of the cluster. Melting characteristics are observed by the changes in the caloric curve, heat capacity, root-mean-square bond-length fluctuation, and deformation parameter. It is found that doping of ${\mathrm{Au}}_{55}$ with a single Cu atom can sharply raise the melting point of the cluster. In addition, the three-shell onionlike structure can be transformed into the core-shell structure at the higher temperatures after melting. It is also found that surface segregation of Au atoms in ${\mathrm{Cu}}_{1}{\mathrm{Au}}_{54}$ and ${\mathrm{Cu}}_{12}{\mathrm{Au}}_{43}$ occurs in the liquid phase. In addition, the simulation results show that the melting point increases with the concentration of Cu in the 55-atom Cu-Au bimetallic cluster. read less USED (low confidence) J. Hoyt, M. Asta, and D. Sun, “Molecular dynamics simulations of the crystal–melt interfacial free energy and mobility in Mo and V,” Philosophical Magazine. 2006. link Times cited: 40 Abstract: Molecular dynamics simulations, based on embedded-atom metho… read moreAbstract: Molecular dynamics simulations, based on embedded-atom method potentials, have been used to compute thermodynamic and kinetic properties of crystal–melt interfaces in the bcc metals Mo and V. The interfacial free energy and its associated crystalline anisotropy have been obtained with the capillary fluctuation method and for both metals the anisotropy and the value of the Turnbull coefficient are found to be significantly lower than for the case of fcc materials. The interface mobility, or kinetic coefficient, which relates the isothermal crystallization rate to interface undercooling, was computed by non-equilibrium molecular dynamics simulations. Mobilities in the range 9-16 cm s−1K−1 are obtained. For Mo the mobility in the (110) crystallographic growth direction is larger than in the (100) and (111) directions, whereas for V the growth is found to be isotropic within numerical uncertainty. The kinetic-coefficient results are discussed within the framework of a density-functional-based theory of crystal growth. read less USED (low confidence) S. Foiles and J. Hoyt, “Computation of grain boundary stiffness and mobility from boundary fluctuations,” Acta Materialia. 2006. link Times cited: 176 USED (low confidence) A. Saedi, “A study on mutual interaction between atomistic and macroscopic phenomena during electrochemical processes using coupled finite difference – kinetic Monte Carlo model: Application to potential step test in simple copper sulfate bath,” Journal of Electroanalytical Chemistry. 2006. link Times cited: 14 USED (low confidence) H. D. Joubert, H. Swart, and J. Terblans, “A Monte Carlo model utilizing local chemical potentials for simulating segregation and diffusion. Part 1—theory,” Surface and Interface Analysis. 2005. link Times cited: 4 Abstract: Bulk‐to‐surface segregation was studied with a Monte Carlo m… read moreAbstract: Bulk‐to‐surface segregation was studied with a Monte Carlo model based on the modified Darken model. 1 Chemical potentials 2 are used to represent the local energy of a randomly chosen atom, while the largest positive change in chemical potential directs atomic motion, complying with the conditions associated with the lowering of the Gibbs free energy. An adjustment is made to the calculations to compensate for the segregation energy associated with the surface layer. 3 The current model simulates segregation in binary alloys, represented by a crystal matrix containing two constituent elements. A random selection of an atom initiates the calculation process, 4 after which the energy of the selected atom, represented by the chemical potential, is calculated for an area that includes nearest and next nearest neighbours. In addition, only nearest neighbour exchanges are allowed, resulting in a maximum of four possible moves. A test move is performed to each of the four move directions, and the chemical potential for each new configuration is calculated. The change in chemical potential for all four exchanges can be calculated, and the probabilities associated with these moves can also be calculated. The exchange that represents the largest positive change in chemical potential will possess the largest probability of motion. By including the segregation energy (associated with the surface) in the calculations, the frequency of jumps from the surface to the bulk is significantly reduced. Copyright © 2005 John Wiley & Sons, Ltd. read less USED (low confidence) F. Ma, J.-min Zhang, and K. Xu, “Surface-energy-driven abnormal grain growth in Cu and Ag films,” Applied Surface Science. 2005. link Times cited: 32 USED (low confidence) K. Solanki, M. Horstemeyer, M. Baskes, and H. Fang, “Multiscale study of dynamic void collapse in single crystals,” Mechanics of Materials. 2005. link Times cited: 24 USED (low confidence) M. Mendelev, D. Srolovitz, G. Ackland, and S. Han, “Effect of Fe segregation on the migration of a non-symmetric ∑5 tilt grain boundary in Al,” Journal of Materials Research. 2005. link Times cited: 106 Abstract: We present an analysis, based upon atomistic simulation data… read moreAbstract: We present an analysis, based upon atomistic simulation data, of the effect of Fe impurities on grain boundary migration in Al. The first step is the development of a new interatomic potential for Fe in Al. This potential provides an accurate description of Al–Fe liquid diffraction data and the bulk diffusivity of Fe in Al. We use this potential to determine the physical parameters in the Cahn–Lücke–Stüwe (CLS) model for the effect of impurities on grain boundary mobility. These include the heat of segregation of Fe to grain boundaries in Al and the diffusivity of Fe in Al. Using the simulation-parameterized CLS model, we predict the grain boundary mobility in Al in the presence of Fe as a function of temperature and Fe concentration. The order of magnitude and the trends in the mobility from the simulations are in agreement with existing experimental results. read less USED (low confidence) J. Hoyt et al., “Crystal–Melt Interfaces and Solidification Morphologies in Metals and Alloys,” MRS Bulletin. 2004. link Times cited: 100 Abstract: When liquids solidify, the interface between a crystal and i… read moreAbstract: When liquids solidify, the interface between a crystal and its melt often forms branching structures (dendrites), just as frost spreads across a window.The development of a quantitative understanding of dendritic evolution continues to present a major theoretical and experimental challenge within the metallurgical community. This article looks at key parameters that describe the interface—excess free energy and mobility—and discusses how these important properties relate to our understanding of crystal growth and other interfacial phenomena such as wetting and spreading of droplets and nucleation of the solid phase from the melt. In particular, two new simulation methods have emerged for computing the interfacial free energy and its anisotropy: the cleaving technique and the capillary fluctuation method. These are presented, along with methods for extracting the kinetic coefficient and a comparison of the results to several theories of crystal growth rates. read less USED (low confidence) Y.-M. Kim and B.-J. Lee, “A modified embedded-atom method interatomic potential for the Cu–Zr system,” Journal of Materials Research. 2004. link Times cited: 65 USED (low confidence) J.-min Zhang, F. Ma, and K. Xu, “Calculation of the surface energy of fcc metals with modified embedded-atom method,” Chinese Physics. 2004. link Times cited: 311 Abstract: The surface energies for 38 surfaces of fcc metals Cu, Ag, A… read moreAbstract: The surface energies for 38 surfaces of fcc metals Cu, Ag, Au, Ni, Pd, Pt, Al, Pb, Rh and Ir have been calculated by using the modified embedded-atom method. The results show that, for Cu, Ag, Ni, Al, Pb and Ir, the average values of the surface energies are very close to the polycrystalline experimental data. For all fcc metals, as predicted, the close-packed (111) surface has the lowest surface energy. The surface energies for the other surfaces increase linearly with increasing angle between the surfaces (hkl) and (111). This can be used to estimate the relative values of the surface energy. read less USED (low confidence) Y. Mishin, “Atomistic modeling of the γ and γ’-phases of the Ni-Al system,” Acta Materialia. 2004. link Times cited: 395 USED (low confidence) T. Hoof and M. Hou, “Surface effects on structural and thermodynamic properties of Cu3Au nanoclusters,” Applied Surface Science. 2004. link Times cited: 15 USED (low confidence) H. Ishida, S. Motoyama, K. Mae, and Y. Hiwatari, “Molecular Dynamics Simulation of Martensitic Transformations in NiAl Alloy Using the Modified Embedded Atom Method,” Journal of the Physical Society of Japan. 2003. link Times cited: 6 Abstract: The martensitic transformations in NiAl alloys were studied … read moreAbstract: The martensitic transformations in NiAl alloys were studied using molecular dynamics simulations. The modified embedded atom method was used with the pseudo monoatomic potentials which included angular dependence of each atoms. The thermally induced B2 → 3R martensitic and 3R → B2 reverse martensitic transformations have been obtained in the present molecular dynamics simulations for the first time with a bulk (no surface) computational model. The transformation is accompanied by a twin in the 3R phase which leads to a lattice-invariant deformation and minimize the transformation strain energy. The concentration dependence of the transformation temperature for Ni x Al 1- x (0.58 < x < 0.69) alloys have been observed. read less USED (low confidence) P. Wynblatt, “Comparison between modeling and experimental measurements of interfacial properties,” Applied Surface Science. 2003. link Times cited: 2 USED (low confidence) J.-min Zhang, F. Ma, K. Xu, and X. Xin, “Anisotropy analysis of the surface energy of diamond cubic crystals,” Surface and Interface Analysis. 2003. link Times cited: 72 Abstract: The surface energies for 24 surfaces of diamond structure cu… read moreAbstract: The surface energies for 24 surfaces of diamond structure cubic crystals of C, Si and Ge have been calculated using the modified embedded‐atom method. The results show that the three lowest surface energies correspond to the (111), (211) and (433) surfaces. Considering surface energy minimization solely, the (111), (211) and (433) textures should be favourable successively in diamond cubic films. The appearance of abnormal grains or textures with (111) and (211) orientations in Si, Ge and C films results from surface energy minimization. Copyright © 2003 John Wiley & Sons, Ltd. read less USED (low confidence) H. Deng, W. Hu, X. Shu, and B. Zhang, “Atomistic simulation of the segregation profiles in Mo Re random alloys,” Surface Science. 2003. link Times cited: 24 USED (low confidence) L. Zepeda-Ruiz, W. Weinberg, and D. Maroudas, “Combined effects of substrate compliance and film compositional grading on strain relaxation in layer-by-layer semiconductor heteroepitaxy: the case of InAs/In,” Surface Science. 2003. link Times cited: 2 USED (low confidence) J.-min Zhang, F. Ma, and K. Xu, “Calculation of the surface energy of bcc metals by using the modified embedded‐atom method,” Surface and Interface Analysis. 2003. link Times cited: 127 Abstract: The surface energies for 24 surfaces of bcc metals Li, Na, K… read moreAbstract: The surface energies for 24 surfaces of bcc metals Li, Na, K, V, Nb, Ta, Cr, Mo, W and Fe have been calculated by using the modified embedded‐atom method. The results show that for most bcc metals the lowest surface energies correspond to the (110) surface, as predicted from the bcc lattice, and the highest surface energies correspond to the (433) surface. From surface energy minimization, the (110) texture should be favourable in the bcc films. This is consistent with experimental results. Copyright © 2003 John Wiley & Sons, Ltd. read less USED (low confidence) F. Fang and H. Deng, “Surface segregation of Al–Pb immiscible alloy system with Monte Carlo simulation,” Materials Science and Engineering B-advanced Functional Solid-state Materials. 2003. link Times cited: 7 USED (low confidence) M. Hou, V. Kharlamov, and E. Zhurkin, “Atomic-scale modeling of cluster-assembled (formula presented) thin films,” Physical Review B. 2002. link Times cited: 33 Abstract: Thermodynamic and structural properties of Ni-Al cluster ass… read moreAbstract: Thermodynamic and structural properties of Ni-Al cluster assembled materials are investigated at the atomic scale. Model predictions are available for elemental systems but the field of bimetallic nanostructured systems remains close to unexplored. The aim of the present work is to model at the atomic scale the structural and segregation properties in the Ni x Al 1 - x bimetallic cluster assembled materials that are synthesized in two different ways. In the first, isolated clusters are compacted at high pressure. We consider the L1 1 2 and B2 phases of the initial free clusters. Compaction of clusters at thermodynamic equilibrium is modeled by classical molecular dynamics combining isobaric and isothermal schemes. After compaction, interface segregation is computed by Metropolis Monte Carlo importance sampling in the semigrand canonical ensemble. After this model treatment, clusters are found to keep their identity, and their structural and segregation states do not differ much from those in the initial free clusters. The cluster cores keep the stable bulk phases while segregation may take place at the interfaces. The second method is low-energy cluster beam deposition. Cluster impact is found to influence chemical and structural order in the films formed. This is shown and discussed on the example of L1 2 cluster deposition. Molecular dynamics is used therefore, which accounts for electron-phonon coupling in the equations of motion. The slowing down of a single cluster is examined in detail. It is found that the expitaxial accommodation of the cluster with the substrate and chemical order in the cluster depend on the mechanical properties of the substrate material. Competition between chemical order and epitaxy is observed. The harder the material, the higher the epitaxy and the lower the chemical order. The cluster impact induces significant chemical disorder but the clusters forming the cluster assembled film keep their initial identities. Similarly to the sample obtained by compaction, this one displays partial structural and chemical order at its interfaces. The film density is particularly low and the open volumes form a fully interconnected network of pores. read less USED (low confidence) X. Xie and Y. Mishin, “Monte Carlo simulation of grain boundary segregation and decohesion in NiAl,” Acta Materialia. 2002. link Times cited: 24 USED (low confidence) H. Deng, W. Hu, X. Shu, L. Zhao, and B. Zhang, “Monte Carlo simulation of the surface segregation of Pt–Pd and Pt–Ir alloys with an analytic embedded-atom method,” Surface Science. 2002. link Times cited: 42 USED (low confidence) H. Rafii-Tabar and A. Chirazi, “Multi-scale computational modelling of solidification phenomena,” Physics Reports. 2002. link Times cited: 39 USED (low confidence) M. Horstemeyer et al., “Torsion/Simple Shear of Single Crystal Copper,” Journal of Engineering Materials and Technology-transactions of The Asme. 2002. link Times cited: 26 Abstract: We analyze simple shear and torsion of single crystal copper… read moreAbstract: We analyze simple shear and torsion of single crystal copper by employing experiments, molecular dynamics simulations, and finite element simulations in order to focus on the kinematic responses and the apparent yield strengths at different length scales of the specimens. In order to compare torsion with simple shear, the specimens were designed to be of similar size. To accomplish this, the ratio of the cylinder circumference to the axial gage length in torsion equaled the ratio of the length to height of the simple shear specimens (0.43). With the [110] crystallographic direction parallel to the rotational axis of the specimen, we observed a deformation wave of material that oscillated around the specimen in torsion and through the length of the specimen in simple shear. In torsion, the ratio of the wave amplitude divided by cylinder circumference ranged from 0.02 ‐0.07 for the three different methods of analysis: experiments, molecular dynamics simulations, and finite element simulations. In simple shear, the ratio of the deformation wave amplitude divided by the specimen length and the corresponding values predicted by the molecular dynamics and finite element simulations (simple shear experiments were not performed) ranged from 0.23‐0.26. Although each different analysis method gave similar results for each type boundary condition, the simple shear case gave approximately five times more amplitude than torsion. We attributed this observation to the plastic spin behaving differently as the simple shear case constrained the dislocation activity to planar double slip, but the torsion specimen experienced quadruple slip. The finite element simulations showed a clear relation with the plastic spin and the oscillation of the material wave. As for the yield stress in simple shear, a size scale dependence was found regarding two different size atomistic simulations for copper (332 atoms and 23628 atoms). We extrapolated the atomistic yield stresses to the order of a centimeter, and these comparisons were close to experimental data in the literature and the present study. @DOI: 10.1115/1.1480407# read less USED (low confidence) V. Kharlamov, E. Zhurkin, and M. Hou, “Atomic scale modelling of nanosize Ni3Al cluster beam deposition on Al, Ni and Ni3Al (111) surfaces,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2002. link Times cited: 14 USED (low confidence) H. Sheng, G. Wilde, and E. Ma, “The competing crystalline and amorphous solid solutions in the Ag–Cu system,” Acta Materialia. 2002. link Times cited: 95 USED (low confidence) M. Horstemeyer, M. Baskes, and S. Plimpton, “Computational nanoscale plasticity simulations using embedded atom potentials,” Theoretical and Applied Fracture Mechanics. 2001. link Times cited: 102 USED (low confidence) X. W. Zhou and H. Wadley, “Mechanisms of inert gas impact induced interlayer mixing in metal multilayers grown by sputter deposition,” Journal of Applied Physics. 2001. link Times cited: 9 Abstract: Control of interfacial roughness and chemical mixing is crit… read moreAbstract: Control of interfacial roughness and chemical mixing is critical in nanomaterials. For example, multilayers composed of ∼20 A conductive layer sandwiched between two ∼50 A ferromagnetic layers can exhibit giant magnetoresistance (GMR). This property has caused a tremendous recent increase in hard disk storage capacity, and can potentially result in a new generation of nonvolatile magnetic random access memories. It has been established that good GMR properties can be obtained when the interfacial roughness and interlayer mixing of these multilayers are low. However, flat interfaces in nanoscale multilayers are not thermodynamically stable, and cannot be obtained using thermal energy deposition processes such as molecular-beam epitaxy. Hyperthermal energy sputter deposition techniques using either plasma or ion-beam gun are able to create nonequilibrium flat interfaces, and have been shown to produce better GMR multilayers. In these processes, however, inert gas ions or neutrals with energies between 50 an... read less USED (low confidence) F. Xu, J. Zhong, Z. Jin, and K. Lu, “Superheating and melting behaviors of Ag clusters with Ni coating studied by molecular dynamics and experiments,” Science in China Series E: Technological Sciences. 2001. link Times cited: 8 USED (low confidence) X. W. Zhou and H. Wadley, “The low energy ion assisted control of interfacial structure: ion incident angle effects,” Surface Science. 2001. link Times cited: 21 USED (low confidence) A. Ghazali and J. Lévy, “Low temperature Pb deposits on Cu(001): Monte Carlo structural studies,” Surface Science. 2001. link Times cited: 3 USED (low confidence) X. W. Zhou and H. Wadley, “Low energy ion assisted control of interfacial structure: Ion fluence effects,” Journal of Applied Physics. 2000. link Times cited: 11 Abstract: Multilayered thin films consisting of high electrical conduc… read moreAbstract: Multilayered thin films consisting of high electrical conductivity copper layers sandwiched between pairs of low coercivity ferromagnetic alloys can exhibit giant magnetoresistance. The magnitude of the magnetoresistance increases with the structural and chemical perfection of the interfaces. Recent atomistic modeling and experimental observations have shown that nickel and cobalt atoms in the ferromagnetic layer readily exchange with underlying copper atoms during the deposition of the ferromagnetic layer upon the copper spacer. This results in mixing at the ferromagnetic metal on copper interface. Low energy (1–20 eV) inert gas ions can be used during deposition to flatten the surface of layers, in some cases without causing interlayer mixing. Here we use the molecular dynamics simulation method to investigate the effects of the assisting ion fluence upon the surface roughness and interlayer mixing of a model Ni/Cu/Ni multilayer system. The results reveal that the surface roughness initially drops rapid... read less USED (low confidence) J. Zhuang, L. Liu, X. Ning, and Y. Li, “Mechanisms for adatoms diffusing on metal fcc(111) surfaces,” Surface Science. 2000. link Times cited: 19 USED (low confidence) V. Shutthanandan, A. A. Saleh, and R. J. Smith, “Alloy formation at the Ni-Al interface for nickel films deposited on Al (110) surfaces,” Surface Science. 2000. link Times cited: 37 USED (low confidence) H. Rafii-Tabar, “Modelling the nano-scale phenomena in condensed matter physics via computer-based numerical simulations,” Physics Reports. 2000. link Times cited: 163 USED (low confidence) A. Bilić, B. King, and D. J. O’connor, “Embedded atom method study of surface-confined Al on Ni(001),” Surface Science. 1999. link Times cited: 7 USED (low confidence) P. Deurinck and C. Creemers, “Face-related segregation reversal at Pt50Ni50 surfaces studied with the embedded atom method,” Surface Science. 1999. link Times cited: 16 USED (low confidence) K. Takahashi, C. Nara, T. Yamagishi, and T. Onzawa, “Calculation of surface energy and simulation of reconstruction for Si(111) 3 × 3, 5 × 5, 7 × 7, and 9 × 9 DAS structure,” Applied Surface Science. 1999. link Times cited: 18 USED (low confidence) A. Landa, P. Wynblatt, A. Girshick, V. Vítek, A. Ruban, and H. Skriver, “Development of finnis-sinclair type potentials for the Pb-Bi-Ni system-II. Application to surface Co-segregation,” Acta Materialia. 1999. link Times cited: 8 USED (low confidence) A. Bilić, B. King, and D. J. O’connor, “EMBEDDED ATOM METHOD STUDY OF SURFACE ALLOYING OF Al ON Pd(001),” Surface Review and Letters. 1999. link Times cited: 0 Abstract: We have simulated the structure and energetics of thin films… read moreAbstract: We have simulated the structure and energetics of thin films created by the deposition of Al onto Pd(001). The study has been carried out within the semiempirical embedded atom method (EAM), utilizing a Pd–Al potential from the literature and two other alloy potentials generated from elemental potentials. Only one of the potentials reproduces the experimentally observed reconstruction. Problems with the construction and validity of the alloy potentials are highlighted. read less USED (low confidence) G. Tréglia et al., “Alloy surfaces: segregation, reconstruction and phase transitions,” Computational Materials Science. 1999. link Times cited: 110 USED (low confidence) P. Wynblatt and A. Landa, “Computer simulation of surface segregation in ternary alloys,” Computational Materials Science. 1999. link Times cited: 38 USED (low confidence) K. Ito and V. Vítek, “An atomistic study of segregation to lamellar interfaces in non-stoichiometric TiAl alloys,” Acta Materialia. 1998. link Times cited: 10 USED (low confidence) A. Landa, A. Ruban, P. Wynblatt, H. Skriver, A. Girshick, and V. Vítek, “Co-segregation at the surface of Pb-Bi-Ni alloys: combined ab initio and Monte Carlo study,” Journal of Physics: Condensed Matter. 1998. link Times cited: 6 Abstract: A recent study of a Pb-Bi-Ni alloy containing 5 at.% Bi and … read moreAbstract: A recent study of a Pb-Bi-Ni alloy containing 5 at.% Bi and 0.04 at.% Ni reported a strong co-segregation of Bi and Ni at the alloy surface. We have performed ab initio calculations of the segregation profiles at the (111), (100) and (110) surfaces of random alloys by means of the coherent potential approximation and the tight-binding linear muffin-tin-orbitals method. We have found the segregation profiles to be oscillatory (this effect is most pronounced for the (111) surface) with a strong preference for Bi to segregate to the first atom layer and depletion of Bi in the subsurface atom layer. The energetic origin of the oscillatory segregation is discussed in terms of the Connolly-Williams effective cluster interactions. In the ternary alloy we have also found a tendency for Ni to segregate to the subsurface atom layer due its strong interaction with Bi, which is present at high concentrations relative to the bulk in both the first and third atom layers of the (111) surface. In order to include relaxation effects, we have performed Monte Carlo simulations, employing Finnis-Sinclair-type empirical many-body potentials, and computed the segregation profiles at the (111) surface of and alloys. For Pb-Bi alloys, the concentration profiles have also been found to be oscillatory, in fair agreement with results of the ab initio calculations. The calculations on Pb-Bi-Ni show strong segregation of Ni to the subsurface atom layer, accompanied by co-segregation of Bi to several of the outermost atom layers. read less USED (low confidence) A. Landa, P. Wynblatt, A. Girshick, V. Vítek, A. Ruban, and H. Skriver, “Development of Finnis–Sinclair type potentials for Pb, Pb–Bi, and Pb–Ni systems: application to surface segregation,” Acta Materialia. 1998. link Times cited: 27 USED (low confidence) P. Kelires, “Simulations of Carbon Containing Semiconductor Alloys:. Bonding, Strain Compensation, and Surface Structure,” International Journal of Modern Physics C. 1998. link Times cited: 19 Abstract: This paper reviews recent Monte Carlo simulations within the… read moreAbstract: This paper reviews recent Monte Carlo simulations within the empirical potential approach, which give insights into fundamental aspects of the bulk and surface structure of group-IV semiconductor alloys containing carbon. We focus on the binary Si1-xCx and ternary Si1-x-yGexCy alloys strained on silicon substrates. The statistical treatment of these highly strained alloys is made possible by using the semigrand canonical ensemble. We describe here improvements in the algorithm which considerably speed up the method. We show that the identity switches, which are the basic ingredients in this statistical ensemble, must be accompanied by appropriate relaxations of nearest neighbors in order to reach "quasiequilibrium" in metastable systems with large size mismatch between the constituent atoms. This effectively lowers the high formation energies and large barriers for diffusion which make molecular dynamics methods impractical for this problem. The most important findings of our studies are: (a) The prediction of a repulsive Ge–C interaction and of a preferential C–C interaction in the lattice. (b) The prediction for significant deviations of the structural parameters and of the elastic constants from linearly interpolated values (Vegard's law). As a result, for a given amount of carbon, strain compensation is shown to be more drastic than previously thought. (c) Investigation of the surface problem shows that the competition between the reconstruction strain field and the preferential arrangement of carbon atoms leads to new complicated structural patterns. read less USED (low confidence) M. Hayoun, V. Pontikis, and C. Winter, “Computer simulation study of surface segregation on Cu3Au,” Surface Science. 1998. link Times cited: 27 USED (low confidence) V. Vítek, K. Ito, R. Siegl, and S. Znám, “Structure of interfaces in the lamellar TiAl : effects of directional bonding and segregation,” Materials Science and Engineering A-structural Materials Properties Microstructure and Processing. 1997. link Times cited: 26 USED (low confidence) S. Tan, A. Ghazali, and J. C. S. Le´vy, “Pb/Cu (100) surface superstructures: Monte Carlo and molecular dynamics simulations,” Surface Science. 1997. link Times cited: 6 USED (low confidence) P. Gumbsch, “The accommodation of lattice mismatch in Ag/Ni heterophase boundaries,” Journal of Phase Equilibria. 1997. link Times cited: 5 USED (low confidence) G. Barrera and R. Tendler, “Simulation of metals and alloys using quasi-harmonic lattice dynamics,” Computer Physics Communications. 1997. link Times cited: 14 USED (low confidence) J. Rittner and D. Seidman, “SOLUTE-ATOM SEGREGATION TO (1 IO) SYMMETRIC TILT GRAIN BOUNDARIES.” 1997. link Times cited: 87 USED (low confidence) M. Hou and M. Azzaoui, “A Monte Carlo study of the thermal properties of Cu3Au low index surfaces,” Surface Science. 1997. link Times cited: 26 USED (low confidence) N. Masahashi, “Physical and mechanical properties in Ni3Al with and without boron,” Materials Science and Engineering A-structural Materials Properties Microstructure and Processing. 1997. link Times cited: 12 USED (low confidence) M. Yan, V. Vítek, and S. P. Chen, “Many-body central force potentials and properties of grain boundaries in NiAl,” Acta Materialia. 1996. link Times cited: 41 USED (low confidence) P. Kelires, “Microstructural and elastic properties of silicon-germanium-carbon alloys,” Applied Surface Science. 1996. link Times cited: 24 USED (low confidence) J. Florêncio, D. Ren, and T. Tsong, “Absolute composition depth-profiles in surface segregation of PtRh alloys,” Surface Science. 1996. link Times cited: 27 USED (low confidence) C. Battaile, R. Najafabadi, and D. Srolovitz, “Simulation of Segregation to Free Surfaces in Cubic Oxides,” Journal of the American Ceramic Society. 1995. link Times cited: 12 Abstract: Segregation of isovalent solute cations to (001) and (011) f… read moreAbstract: Segregation of isovalent solute cations to (001) and (011) free surfaces in cubic metal oxides is investigated using atomistic computer simulations. Solute concentrations are represented by a mean-field approximation, and equilibrium distributions of solute are calculated by minimizing the free energy. Surface energy effects are found to dominate segregation behavior, even when in competition with misfit strain energy effects. Results are compared with a conventional Langmuir-McLean (LM) analysis. The two approaches are found to agree well in certain cases, but the LM treatment fails to reproduce important phenomena revealed using the free energy method (i.e., segregation to subsurface atomic layers). read less USED (low confidence) R. Smith, R. Najafabadi, and D. Srolovitz, “Segregation to an (Asub 0/2)[1bar 10] edge dislocation in Cusub 0.1Nisub 0.9,” Acta Metallurgica Et Materialia. 1995. link Times cited: 10 USED (low confidence) Q. Sun, J. Xie, and T. Zhang, “Chemisorption of hydrogen on stepped (410) surfaces of Ni and Cu,” Surface Science. 1995. link Times cited: 16 USED (low confidence) A. Slavin, “Growth modes of ultrathin metal films on dissimilar metal substrates,” Progress in Surface Science. 1995. link Times cited: 8 USED (low confidence) D. Udler and D. Seidman, “Solute-atom segregation is high-angle (002) twist boundaries in dilute Au–Pt alloys,” Journal of Materials Research. 1995. link Times cited: 9 Abstract: Solute-atom segregation is studied by Monte Carlo simulation… read moreAbstract: Solute-atom segregation is studied by Monte Carlo simulations for three high-angle symmetrical (002) twist boundaries in Au-1 at. % Pt and Pt-1 at. % Au alloys at T = 850 K. It complements our previous study, that focused mainly on low-angle boundaries in the same alloys. Solute enhancement occurs on the Pt-rich side of the phase diagram, while on the Au-rich side net depletion in solute is observed. Following the trend observed for low-angle boundaries, Au as a solute prefers the structural units of the perfect crystal type, while Pt as a solute is depleted at those sites. The solutc concentration at structural units depends on the planar fraction of those units in the boundary. read less USED (low confidence) A. Pantförder, J. Skonieczny, E. Janssen, G. Meister, A. Goldmann, and P. Varga, “Surface segregation and chemisorption of CO and oxygen on Pt25Ni75(111) studied by XPS and HREELS,” Surface Science. 1995. link Times cited: 6 USED (low confidence) A. Silverman, A. Zunger, R. Kalish, and J. Adler, “Effects of configurational, positional and vibrational degrees of freedom on an alloy phase diagram: a Monte Carlo study of Ga1-xInxP,” Journal of Physics: Condensed Matter. 1995. link Times cited: 13 Abstract: A large number of ab initio calculated total energies of dif… read moreAbstract: A large number of ab initio calculated total energies of different GaP/InP superlattices are used to fit a Born-Oppenheimer energy surface. Monte Carlo simulations are then performed on this surface, including treatment of configurational, positional and vibrational degrees of freedom. This permits isolation of the effects of these degrees of freedom on the thermodynamic behaviour. We find the following. (i) Positional relaxation of the atoms to equilibrium, (off-site) locations lowers enormously both the mixing enthalpy (by approximately 50%) and the miscibility gap (MG) temperature (from TMG=1746 K to TMG=833 K). (ii) Allowance for configurational correlations (absent in a mean-field treatment) reduces both the entropy and the enthalpy, leading to a net increase of approximately 70 K in TMG. (iii) Vibrations reduce TMG by approximately 30 K leading to a final TMG=870 K. The calculated phase diagram is in accord with experiment. read less USED (low confidence) F. Reniers, M. Delplancke, A. Asskali, M. Jardinier-Offergeld, and F. Bouillon, “Surface segregation study of Ib-VIII single-crystal alloys,” Applied Surface Science. 1994. link Times cited: 11 USED (low confidence) I. Majid, C. Counterman, P. Bristowe, and R. Balluffi, “X-ray diffraction and computer simulation studies of the structure of [001] twist boundaries in Au-Ag alloys,” Acta Metallurgica Et Materialia. 1994. link Times cited: 0 USED (low confidence) X. Jian-jun, J. Ping, and Z. Kaiming, “The dissociative adsorption of H2 on Cu(100): orientation dependence and impurity effects,” Journal of Physics: Condensed Matter. 1994. link Times cited: 9 Abstract: The dissociative adsorption of H2 On Cu(100) is studied by u… read moreAbstract: The dissociative adsorption of H2 On Cu(100) is studied by using the embedded-atom method (EAM). The molecular orientation dependence and the impurity effects have been investigated. It is found that the most favourable molecular orientation for H2 dissociation is to keep the H-H axis parallel to the surface. In this case, the corresponding activation barrier is lowest. Calculations show that when an impurity atom is present in the Cu substrate, the chemisorption properties near the impurity atom are affected. Ni and Pd can promote the H2 dissociation by lowering the activation barrier height; Ag, however, impedes the H2 dissociation since the activation barrier is lifted. Various H2 dissociation pathways are discussed and the corresponding potential-energy surfaces (PESs) are presented. read less USED (low confidence) M. Menyhárd, M. Yan, and V. Vítek, “Atomistic vs phenomenological approaches to grain boundary segregation: Computer modeling of CuAg alloys,” Acta Metallurgica Et Materialia. 1994. link Times cited: 46 USED (low confidence) M. Grujicic, “Embedded-atom/Monte Carlo study of short-range order in nitrogen strengthened FeNiCr austenite,” Materials Science and Engineering A-structural Materials Properties Microstructure and Processing. 1994. link Times cited: 6 USED (low confidence) P. Weigand, B. Jelinek, W. Hofer, and P. Varga, “Surface composition of Pt10Ni90(110),” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 1994. link Times cited: 0 USED (low confidence) X. Jian-jun, J. Ping, and Z. Kaiming, “Defect effects on H2 dissociative adsorption on the Ni(100) surface,” Journal of Physics: Condensed Matter. 1994. link Times cited: 5 Abstract: The dissociative adsorption of a hydrogen molecule on the ni… read moreAbstract: The dissociative adsorption of a hydrogen molecule on the nickel(100) surface with point defects is investigated using the embedded-atom method (EAM). The potential-energy surfaces (PES) for H2 dissociation on both perfect and imperfect Ni(100) surfaces are presented, based on total-energy calculations. it is clearly shown that as the H2 approaches the Ni(100) surface along the entrance channel, the H-H bond is progressively weakened while the H-metal bonds begin to form; finally the H2 is adsorbed on the surface in the form of two independent H atoms. This dissociation process is affected by the vacancy and impurity atoms existing in the Ni substrate. The activation barriers (Ea) for the dissociation of H2 through various pathways are calculated. The barriers for the dissociation of H2 on the perfect Ni(100) surface are found to be low (about 0.08-0.09 eV. corresponding to different dissociation pathways). The existence of vacancies enhances the dissociation of H2 by lowering the activation barrier height and providing more adsorption sites. However, the impurity atoms (Cu, Pd) can impede the dissociation of H2 on the Ni(100) surface by increasing the activation barrier height. The adsorption heat of H2 chemisorption on the contaminated Ni(100) surface is also calculated. It is found that the effects of impurities on the dissociation of H2 vary with the dissociation pathways and the impurity sites. read less USED (low confidence) S. Chou and N. Ghoniem, “Molecular-dynamics simulations of low-energy copper atom interaction with copper surfaces,” Modelling and Simulation in Materials Science and Engineering. 1993. link Times cited: 7 Abstract: The interaction between low-energy copper atoms and an atomi… read moreAbstract: The interaction between low-energy copper atoms and an atomically smooth (100) copper surface is investigated using a molecular-dynamics (MD) computational method. A newly formulated interatomic potential, which empirically combines the Ziegler universal potential at high energy and the embedded-atom many-body potential at low energies, is utilized in the study of near-surface cascade dynamics. The analysis includes sputtering of surface atoms, and reflection and penetration of incident Cu atoms. It is shown that the sputtering yields of low-energy Cu atoms on a (100) Cu surface are in general agreement with the experiments of Hayward and Wolter and with other MD calculations performed by Shapiro and Tombrello using only pair potentials. However, in contrast with pair-potential-type calculations, and in agreement with experimental observations, the authors work shows a smooth transition from reflection to adsorption as the incident atom energy is lowered. Detailed mechanisms of sputtering and reflection of atoms with energies in the range 10-1000 eV are given. read less USED (low confidence) D. Zhang, G. Rao, and P. Wynblatt, “Simulation of segregation at interphase boundaries in Ni-Ag-Cu alloys,” Modelling and Simulation in Materials Science and Engineering. 1993. link Times cited: 7 Abstract: Monte Carlo simulation, in conjunction with the embedded ato… read moreAbstract: Monte Carlo simulation, in conjunction with the embedded atom method, has been used to model the composition and structure of semicoherent (111) and (001) interphase boundaries separating Ni-rich from Ag-rich phases in ternary Ni-Ag-Cu alloys. Cu is found to segregate strongly at both interfaces, although the interfacial excess of Cu is larger at the (001) than at the (111) interface. The results show that the (001) interphase boundary is unstable and tends to break down into truncated pyramidal facets bounded by (111) and (100) faces. The periodicity of the facets is related to the period of the interfacial dislocations lying in the interface. In contrast, the (111) interphase boundary is stable. Comparison of the behaviour of the (001) interface in the ternary alloy with the binary Ni-Ag alloy implies that the segregation of Cu at the (001) interface tends to stabilize (001) facets relative to (111) facets. This latter behaviour is different from that of the (001) interface in Cu-Ag-Au alloys, where weak segregation of Au at the Cu-Ag interface tends to stabilize (111) facets. read less USED (low confidence) G. Bozzolo, B. Good, and J. Ferrante, “Heat of segregation of single substitutional impurities,” Surface Science. 1993. link Times cited: 27 USED (low confidence) H. Stadler, W. Hofer, M. Schmid, and P. Varga, “Embedded-atom method calculations applied to surface segregation of PtNi single crystals,” Surface Science. 1993. link Times cited: 16 USED (low confidence) K. Johannessen, “Molecular dynamics simulation of sputtering from Au(100) with low-energy Xe ions and Xe dimers,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 1993. link Times cited: 5 USED (low confidence) A. Thompson and J. Knott, “Micromechanisms of brittle fracture,” Metallurgical Transactions A. 1993. link Times cited: 87 USED (low confidence) H. Y. Wang, R. Najafabadi, D. Srolovitz, and R. LeSar, “Interfacial segregation in Ag-Au, Au-Pd, and Cu-Ni alloys: I. (100) surfaces,” Interface Science. 1993. link Times cited: 15 USED (low confidence) G. López and D. Freeman, “A Study of Low Temperature Heat Capacity Anomalies in Bimetallic Alloy Clusters using J-Walking Monte Carlo Methods,” Journal of Chemical Physics. 1993. link Times cited: 43 Abstract: Heat capacities are calculated as a function of temperature … read moreAbstract: Heat capacities are calculated as a function of temperature for bimetallic clusters composed of six palladium and seven nickel atoms using Monte Carlo techniques both with and without J‐walking. By applying a simulated annealing strategy, the minimum energy configurations at 0 K are identified for a series of interatomic interaction strengths. A significant dependence of the spatial arrangement of atoms on the strength of the Pd–Ni interaction is observed. Calculations of the heat capacity as a function of temperature show the presence of a ‘‘melting’’ coexistence region similar to that observed in pure clusters. For the alloy clusters, low temperature heat capacity anomalies are observed arising from isomerizations that are reminiscent of order–disorder transitions known to occur in some bulk alloy materials. These low temperature heat capacity anomalies are observable only when the J‐walking algorithm is used. read less USED (low confidence) P. Bacher, G. Rao, and P. Wynblatt, “Comparisons of the behavior of (111) and (001) interphase boundaries in CuAg and CuAgAu alloys,” Computational Materials Science. 1992. link Times cited: 5 USED (low confidence) K. Johannessen, “Ejection patterns from a Cu monocrystal sputtered by low-energy Ar and Xe ions,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 1992. link Times cited: 7 USED (low confidence) R. Smith, “Energy minimization in binary alloy models via genetic algorithms,” Computer Physics Communications. 1992. link Times cited: 29 USED (low confidence) S. P. Chen, “Local volume potentials for actinide metals,” Journal of Alloys and Compounds. 1992. link Times cited: 4 USED (low confidence) D. Udler and D. Seidman, “Solute‐Atom Segregation at Symmetrical Twist Boundaries Studied by Monte Carlo Simulation,” Physica Status Solidi B-basic Solid State Physics. 1992. link Times cited: 26 Abstract: Detailed Monte Carlo simulations are performed of solute-ato… read moreAbstract: Detailed Monte Carlo simulations are performed of solute-atom segregation at (002) twist boundaries in the Au–Pt system at 850 K; the particular single-phase bicrystal alloys studied are Pt–1 at% Au and Au–1 at% Pt. The emphasis in this paper is on studying the distribution of solute atoms at low-angle boundaries. For the Pt–1 at% Au alloy the distribution of sites enhanced in the solute species Au is found to form a bipyramid based on the square cells of the orthogonal primary grain boundary screw dislocations. In the case of the Au–1 at% Pt alloy the solute species Pt is found to be depleted and it also forms a similar bipyramidal pattern. The Gibbsian interfacial excesses of Au and Pt are found to be positive and negative, respectively, for the Pt–1 at% Au and Au–1 at% Pt bicrystal alloys. The absolute values of these Gibbsian interfacial excesses both increase with increasing twist angle.
An (002)-Dreh-Korngrenzen im Au–Pt System werden ausfuhrliche Monte-Carlo-Simulationen zur Segregation geloster Atome bei 850 K durchgefuhrt; speziell untersuchte einphasige Bikristalle sind Pt–1 At% Au und Au–1 At% Pt. Schwerpunkt der Arbeit ist das Studium der Verteilung der gelosten Atome an Klein-Winkelkorngrenzen. Fur Pt–1 At% Au bilden die Au-angereicherten Platze eine Bipyramide mit den quadratischen Zellen der orthogonalen primaren Korngrenzen-Schraubenversetzungen als Basis. Im Falle der Au–1 At% Pt Legierung findet man auf einem ahnlichen Bipyramiden-Muster eine Abnahme an Pt Atomen. Der Gibbssche Grenzflachen-Uberschus an Au und Pt is positiv bzw. negativ fur Pt–1 At% Au bzw. Au–1 At% Pt Bikristalle. Die Absolutwerte des Gibbsschen Grenzflachen-Uberschusses wachsen mit zunehmendem Drehwinkel jeweils an. read less USED (low confidence) H. Gades and H. Urbassek, “Pair versus many-body potentials in atomic emission processes from a Cu surface,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 1992. link Times cited: 57 USED (low confidence) S. Mohney and Y. Chang, “Phase equilibria and ternary phase formation in the In–Ni–P system,” Journal of Materials Research. 1992. link Times cited: 11 Abstract: Isothermal sections of the In–Ni–P phase diagram have been d… read moreAbstract: Isothermal sections of the In–Ni–P phase diagram have been determined at 600 °C and 470 °C. Two new ternary phases not previously identified in bulk samples were found. A phase with the composition Ni_57In_22P_21 is present at both 600 °C and 470 °C and was found by differential thermal analysis to melt at 736 °C. The phase Ni_2InP was found to be in equilibrium with InP at 470 °C, but it does not appear in the 600 °C isotherm since it melts at 526 °C. The phases (In), Ni_2P, Ni_5P_4, and NiP_2 are in equilibrium with InP at both temperatures studied. read less USED (low confidence) P. Clancy, “Computer Simulation of Crystal Growth and Dissolution in Metals and Semiconductors,” International Journal of High Performance Computing Applications. 1991. link Times cited: 0 Abstract: understanding of the underlying atomic-scale mechanisms resp… read moreAbstract: understanding of the underlying atomic-scale mechanisms responsible for a variety of phenomena concerned with materials processing (for a nontechnical introduction to the subject, see Phillpot, Yip, and Wolf, 1989). For example, atomic-scale simulations using both Monte Carlo and molecular dynamics techniques have been used to emulate processes such as crystal growth of semiconductors (Landman et al., 1988; Broughton and Abraham, 1986; Grabow, Gilmer, and Bakker, 1990), molecular beam epitaxy (Das Sarma, 1990; Srivastava, Garrison, and Brenner, 1989), amorphization (Hsieh and Yip, 1989), and chemical vapor deposition (Brenner, 1990). Molecular Dynamics simulation techniques are a statistical mechanical formulation of appropriate equations of motion for a system of atoms. A semi-empirical model is used to describe the interatomic or intermolecular potential energy function, allowing the forces between particles to be established. For the microcanonical ensemble (constant number of particles, volume, and total energy), Newton’s second law of motion can then be solved, knowing the forces between particles and hence obtaining the accelerations for a system of particles. From these accelerations, the particle velocities and positions as a function of time can thus be established using one of many algorithms developed for the purpose of projecting forward (or backward) in time (Allen and Tildesley, 1987; Heerman, 1986). The solution of these differential equations is repeated for as long as is necessary to capture the event of interest (or as long as one’s computing budget will allow!). A number of &dquo;tricks&dquo; to speed the computation have been devised, such as the use of so-called neighbor lists, or the optimization of the coding for the subroutine which calculates the forces, as well as vectorization read less USED (low confidence) A. Seki, D. Seidman, Y. Oh, and S. Foiles, “Monte Carlo simulations of segregation at [001] twist boundaries in a Pt(Au) alloy—I. Results,” Acta Metallurgica Et Materialia. 1991. link Times cited: 41 USED (low confidence) P. Bacher, P. Wynblatt, and S. Foiles, “A Monte Carlo study of the structur and composition of (001) semicoherent interphase boundaries in CuAgAu alloys,” Acta Metallurgica Et Materialia. 1991. link Times cited: 32 USED (low confidence) M. A. Hoffmann and P. Wynblatt, “Surface composition of ternary cu-ag-au alloys: part ii. a comparison of experiment with theoretical models,” Metallurgical Transactions A. 1991. link Times cited: 6 USED (low confidence) M. Mills, S. Goods, S. M. Folies, and J. Whetstone, “The influence of boron segregation on the structure and mechanical properties of boundaries in bicrystals of Ni3Al,” Scripta Metallurgica Et Materialia. 1991. link Times cited: 24 USED (low confidence) S. Chou and N. Ghoniem, “The effects of many-body interactions on point-defect generation,” Journal of Nuclear Materials. 1991. link Times cited: 4 USED (low confidence) L. M. Holzman, J. B. Adams, S. Foiles, and W. Hitchon, “Properties of the liquid-vapor interface of fcc metals calculated using the embedded atom method,” Journal of Materials Research. 1991. link Times cited: 18 Abstract: The Embedded Atom Method (EAM) is used to compute density, i… read moreAbstract: The Embedded Atom Method (EAM) is used to compute density, internal energy, and structure factor for bulk liquids of the fcc metals at several temperatures above and below the melting temperature. The calculated values are found to be in generally good agreement with experiment, although the volume expansion upon melting does differ by up to 50% from the expected result for some of the elements studied. The total energy of a liquid system with surfaces is calculated, and the results are compared with the bulk liquid results to determine the enthalpy and thickness of the liquid-vapor interface. Also, the surface tension is found for Cu near the melting temperature. The EAM values for surface enthalpy and surface tension are found to be smaller than experimental values, which is consistent with results for EAM calculations of the surface energy of crystalline solids. read less USED (low confidence) R. Hyland and R. Stiffler, “Determination of the elastic constants of polycrystalline Al3Sc,” Scripta Metallurgica Et Materialia. 1991. link Times cited: 58 USED (low confidence) Y. Liu and P. Wynblatt, “COMPUTER SIMULATION OF PHASE TRANSITIONS ASSOCIATED WITH SURFACE MISCIBILITY GAPS,” Surface Science. 1990. link Times cited: 40 USED (low confidence) M. A. Hoffmann and P. Wynblatt, “Surface composition of dilute copper-gold alloys,” Surface Science. 1990. link Times cited: 17 USED (low confidence) S. Foiles and D. Seidman, “Solute-Atom Segregation at Internal Interfaces,” MRS Bulletin. 1990. link Times cited: 9 USED (low confidence) D. Brenner and B. Garrison, “Gas‐Surface Reactions: Molecular Dynamics Simulations of Real Systems,” Advances in Chemical Physics. 1990. link Times cited: 8 USED (low confidence) J. Eymery and J. Joud, “Surface segregation in binary Cu-Ni and Pt-Ni alloys using Monte Carlo simulation,” Surface Science. 1990. link Times cited: 21 USED (low confidence) S. P. Chen, A. Voter, R. Albers, A. M. Boring, and P. Hay, “Investigation of the effects of boron on Ni_3Al grain boundaries by atomistic simulations,” Journal of Materials Research. 1990. link Times cited: 126 Abstract: A series of simulations has been performed on grain boundari… read moreAbstract: A series of simulations has been performed on grain boundaries in Ni and Ni_3Al with and without boron doping using embedded atom-style potentials. A new procedure of obtaining “reference” data for boron related properties from electronic band structure calculations has been employed. Good agreement with existing experimental structural and energetic determinations was obtained. Boron is found to segregate more strongly to grain boundaries than to free surfaces. Adding boron to grain boundaries in Ni and Ni_3Al increases their cohesive strength and the work required to pull apart the boundary. This effect is much more dramatic for Ni-rich boundaries than for stoichiometric or Al-rich boundaries. In some Ni-rich cases, adding boron increases the cohesive strength of the boundary to such an extent that the boundaries become stronger than the bulk. Bulk Ni_3Al samples that are Ni-rich produce Ni-rich grain boundaries. The best cohesive properties of Ni_3Al grain boundaries are obtained when the boundary is Ni saturated and also with boron present. Boron and nickel are found to cosegregate to the grain boundaries. read less USED (low confidence) D. Wolf, P. Okamoto, S. Yip, J. Lutsko, and M. Kluge, “Thermodynamic parallels between solid-state amorphization and melting,” Journal of Materials Research. 1990. link Times cited: 150 Abstract: A thermodynamics-based description, in the form of an extend… read moreAbstract: A thermodynamics-based description, in the form of an extended phase diagram, of melting and solid-state amorphization is proposed which brings out the parallels between these two phenomena and suggests that their underlying causes are apparently the same. Through molecular dynamics simulations we demonstrate that every crystal, in principle, can undergo two different types of melting transitions with characteristic features that are also observed in radiation- and hydrogenation-induced amorphization experiments on ordered alloys. The first type, defined in terms of free energies, is shown to involve the heterogeneous nucleation of the liquid or amorphous phase at extended lattice defects (such as grain boundaries, free surfaces, voids, or dislocations) and subsequent thermally-activated propagation of solid-liquid/amorphous interfaces through the crystal. The second type, arising from a mechanical instability limit described by Born, is homogeneous and does not require thermally-activated atom mobility. It is suggested that the role of chemical and structural disordering, a prerequisite for irradiation- but not hydrogenation-induced solid-state amorphization, is merely to drive the crystal lattice to a critical combination of volume and temperature at which the amorphous phase can form either heterogeneously or homogeneously. read less USED (low confidence) J. P. Rogers, P. Wynblatt, S. Foiles, and M. Baskes, “Monte Carlo simulation of the CuAg (001) semicoherent interphase boundary,” Acta Metallurgica Et Materialia. 1990. link Times cited: 31 USED (low confidence) M. Brejnak and P. Modrak, “Surface segregation effect for transition-metal alloys in the coherent-potential approximation: general considerations and calculations for Cu-Ni alloys,” Journal of Physics: Condensed Matter. 1990. link Times cited: 7 Abstract: The surface segregation is calculated in the coherent-potent… read moreAbstract: The surface segregation is calculated in the coherent-potential approximation. The influence of the surface potential, d-band fillings and d-level splitting of alloys components on the segregation is examined for a model density of states. The realistic tight-binding Hamiltonian is used to calculate the segregation for Cu-Ni alloys. The model for all reasonable values of parameters predicts the segregation of copper for all alloy compositions. read less USED (low confidence) G. Tréglia, B. Legrand, and P. Maugain, “Surface segregation in CuNi and AgNi alloys formulated as an area-preserving map,” Surface Science. 1990. link Times cited: 32 USED (low confidence) S. Foiles, “Calculation of the atomic structure of the ∑ = 13 (θ = 22.6°) [001] twist boundary in gold,” Acta Metallurgica. 1989. link Times cited: 25 USED (low confidence) J. K. Strohl and T. S. King, “A multicomponent, multilayer model of surface segregation in alloy catalysts,” Journal of Catalysis. 1989. link Times cited: 30 USED (low confidence) D. Wolf, “Structure-energy correlation for grain boundaries in F.C.C. metals—I. Boundaries on the (111) and (100) planes,” Acta Metallurgica. 1989. link Times cited: 168 USED (low confidence) C. Wöll, S. Chiang, R. Wilson, and P. Lippel, “Determination of atom positions at stacking-fault dislocations on Au(111) by scanning tunneling microscopy.,” Physical review. B, Condensed matter. 1989. link Times cited: 141 USED (low confidence) J. K. Strohl and T. S. King, “Monte Carlo simulations of supported bimetallic catalysts,” Journal of Catalysis. 1989. link Times cited: 83 USED (low confidence) J. B. Adams, S. Foiles, and W. G. Wolfer, “Self-diffusion and impurity diffusion of fcc metals using the five-frequency model and the Embedded Atom Method,” Journal of Materials Research. 1989. link Times cited: 228 Abstract: The activation energies for self-diffusion of transition met… read moreAbstract: The activation energies for self-diffusion of transition metals (Au, Ag, Cu, Ni, Pd, Pt) have been calculated with the Embedded Atom Method (EAM); the results agree well with available experimental data for both mono-vacancy and di-vacancy mechanisms. The EAM was also used to calculate activation energies for vacancy migration near dilute impurities. These energies determine the atomic jump frequencies of the classic “five-frequency formula,” which yields the diffusion rates of impurities by a mono-vacancy mechanism. These calculations were found to agree fairly well with experiment and with Neumann and Hirschwald's “T_ m ” model. read less USED (low confidence) L. Ningsheng, X. Wenlan, and S. Shen, “Application of the Embedded Atom Method to surface-phonon dispersions on Cu(100),” Solid State Communications. 1988. link Times cited: 14 USED (low confidence) D. J. Oh and R. Johnson, “Simple embedded atom method model for fcc and hcp metals,” Journal of Materials Research. 1988. link Times cited: 349 Abstract: A procedure based on the embedded atom method (EAM) is prese… read moreAbstract: A procedure based on the embedded atom method (EAM) is presented for developing atomistic models for use in computer simulation calculations, with an emphasis on simple but general schemes for matching experimental data with fitting parameters. Both the electron density function and the two-body potential are taken as exponentially decreasing functions and the model is derived for any choice of cutoff distance. The model has been applied successfully to seven fcc and three hcp metals, but the extension to bcc metals was unsuccessful because of difficulty in matching the shear anisotropy ratio. read less USED (low confidence) R. Johnson, “Analytic nearest-neighbor model for fcc metals.,” Physical review. B, Condensed matter. 1988. link Times cited: 559 Abstract: The implications of the mathematical format of the embedded-… read moreAbstract: The implications of the mathematical format of the embedded-atom method of computer modeling of metals have been studied with use of a simple nearest-neighbor analytic model for the fcc lattice. The physical inputs into the model are the atomic volume, the cohesive energy, the bulk modulus, the average shear modulus, the vacancy-formation energy, and the slope at the nearest-neighbor distance of the spherically averaged free-atom electron density calculated with Hartree-Fock theory. The model employs an exponential repulsion between nearest-neighboring atoms, an exponentially decreasing function for the free-atom electron density, and a universal equation relating the crystal energy and the lattice constant. The anisotropy ratio of the cubic shear moduli is constrained to be 2 with this model. The dependence of the energies for unrelaxed configurations for vacancy formation, divacancy binding, and low-index plane surfaces on the model parameters has been analyzed. The average shear modulus plays a dominant role in determining these energies relative to the bulk modulus or the cohesive energy because the slope of the embedding function at the equilibrium electron density is linear in the average shear modulus. Embedding functions are not uniquely determined in specific models, and it is shown that the embedding functions used inmore » several models are essentially equivalent.« less read less USED (low confidence) M. Baskes, M. Daw, B. Dodson, and S. Foiles, “Atomic-Scale Simulation in Materials Science,” MRS Bulletin. 1988. link Times cited: 26 Abstract: The potential of applying atomistic simulations in applied m… read moreAbstract: The potential of applying atomistic simulations in applied material science has been established by recent efforts such as those outlined above. Continued development of interatomic potentials suitable for wider classes of materials should result in a tool capable of strong interaction with experiment and of guiding future technological advances. read less USED (low confidence) S. Foiles, “Ordered surface phases of Au on Cu,” Surface Science. 1987. link Times cited: 91 USED (low confidence) P. Dowben, A. Miller, and R. Vook, “Surface segregation from gold alloys,” Gold Bulletin. 1987. link Times cited: 27 USED (low confidence) T. Tombrello, “Scratching the surface,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 1987. link Times cited: 2 USED (low confidence) S. Foiles and M. Daw, “Application of the embedded atom method to Ni_3Al,” Journal of Materials Research. 1987. link Times cited: 288 Abstract: The embedded atom method [M. S. Daw and M. I. Baskes, Phys. … read moreAbstract: The embedded atom method [M. S. Daw and M. I. Baskes, Phys. Rev. B 29 , 6443 (1984) used to calculate phase stability, lattice vibrational frequencies, point defect properties, antiphase boundary energies, and surface energies and relaxations for Ni_3Al. The empirical embedding functions and core-core repulsions used by this method are obtained. The equilibrium phases for the Ni-rich half of the composition range of Ni–Al are determined for 1000 K and compared with experiment. The elastic constants and vibrational modes of Ni_3Al are calculated and the elastic constants are compared with experiment. The formation energy, formation volume, and migration energies of vacancies are computed, and it is found that the formation energy of vacancies on the Ni sublattice is less than that on the Al sublattice. The (100) antiphase boundary is shown to be significantly lower in energy than the (111) antiphase boundary. The surface energies and atomic relaxations of the low index faces are computed, and it is shown that for the (100) and (110) faces that the preferred surface geometry corresponds to the bulk lattice with the mixed composition plane exposed. read less USED (low confidence) W. G. Hoover, “molecular dynamics,” Catalysis from A to Z. 1986. link Times cited: 552 USED (low confidence) M. Li, S. Li, and D. Cheng, “Influence of adsorbates on the segregation properties of Au–Pd bimetallic clusters,” Computational Materials Science. 2014. link Times cited: 4 USED (low confidence) J. Creuze, F. Berthier, and B. Legrand, “Segregation and Phase Transitions in Reduced Dimension: From Bulk to Clusters via Surfaces.” 2012. link Times cited: 2 USED (low confidence) P. Lejček, “Effect of Variables on Equilibrium Grain Boundary Segregation.” 2010. link Times cited: 5 USED (low confidence) E. Machlin, “Thermodynamics of Phases having Constant Composition.” 2007. link Times cited: 0 USED (low confidence) E. Yildirim, M. Atis, and Z. B. Güvenç, “Structure and Dynamical Properties of AuN, N = 12-14 Clusters:” International Journal of Modern Physics C. 2005. link Times cited: 7 Abstract: Using molecular dynamics and thermal quenching methods on th… read moreAbstract: Using molecular dynamics and thermal quenching methods on the basis of Voter–Chen version of the embedded-atom method, we have studied the melting behavior of AuN (N = 12, 13, 14) clusters. This behavior is described in terms of overall and atom resolved root-mean-square bond-length fluctuations, specific-heat, short- and long-time average coordination numbers of each atom and short-time average temperatures of the clusters. The isomer sampling probabilities are obtained from the thermal quenching of the molten clusters, and their energy-spectrum widths are investigated. Phase change of a cluster takes place with the collective and simultaneous motion of all the atoms. read less USED (low confidence) G. Hadjisavvas, P. Sonnet, and P. Kelires, “Carbon-Induced Ge Dots On Si(100): Interplay of Strain and Chemical Effects.” 2005. link Times cited: 0 USED (low confidence) K. Kolluri, L. Zepeda-Ruiz, C. Murthy, and D. Maroudas, “Strain Relaxation in Si 1-x Ge x Thin Films on Si (100) Substrates: Modeling and Comparisons with Experiments,” MRS Proceedings. 2005. link Times cited: 3 Abstract: Strained semiconductor thin films grown epitaxially on semic… read moreAbstract: Strained semiconductor thin films grown epitaxially on semiconductor substrates of different composition, such as Si1-xGex/Si, are becoming increasingly important in modern microelectronic technologies. In this paper, we report a hierarchical computational approach for analysis of dislocation formation, glide motion, multiplication, and annihilation in Si1-xGex epitaxial thin films on Si substrates. Specifically, a condition is developed for determining the critical film thickness with respect to misfit dislocation generation as a function of overall film composition, film compositional grading, and (compliant) substrate thickness. In addition, the kinetics of strain relaxation in the epitaxial film during growth or thermal annealing (including post-implantation annealing) is analyzed using a properly parameterized dislocation mean-field theoretical model, which describes plastic deformation dynamics due to threading dislocation propagation. The theoretical results for Si1-xGex epitaxial thin films grown on Si (100) substrates are compared with experimental measurements and are used to discuss film growth and thermal processing protocols toward optimizing the mechanical response of the epitaxial film. read less USED (low confidence) D. Seidman, “Subnanoscale Studies of Segregation at Grain Boundaries: Simulations and Experiments,” Annual Review of Materials Research. 2002. link Times cited: 56 Abstract: ▪ Abstract Lattice statics (0 K) and Monte Carlo (Metropolis… read moreAbstract: ▪ Abstract Lattice statics (0 K) and Monte Carlo (Metropolis algorithm) simulation are utilized to determine equilibrium and metastable structures of 21 [110] symmetric tilt boundaries between 0° and 180° at 800 K, employing a Ni embedded-atom method potential; attention is paid to the effects of the macroscopic and microscopic degrees of freedom (DOFs) on grain boundary (GB) structure. Segregation of Pd is studied at all GB structures at 800 K, employing Monte Carlo and overlapping distributions Monte Carlo simulation, which yield the Gibbsian interfacial excess of Pd (ΓPd) as a function of tilt angle for both stable and metastable structures, thereby demonstrating that ΓPd is an anisotropic function of a GB's five macroscopic DOFs. In addition, atom-probe experiments on GBs on an Fe-3 at.% Si alloy, whose five macroscopic DOFs are measured by transmission electron microscopy, directly yield ΓSi and thereby demonstrate experimentally that this quantity is an anisotropic function of these DOFs. read less USED (low confidence) G. Derry, “Chapter 5 – SURFACE SEGREGATION IN BINARY METAL ALLOYS.” 2001. link Times cited: 4 USED (low confidence) H. Wadley, X. W. Zhou, R. Johnson, and M. Neurock, “Mechanisms, models and methods of vapor deposition,” Progress in Materials Science. 2001. link Times cited: 221 USED (low confidence) X. W. Zhou and H. Wadley, “Low Energy Ion Assisted Vapor Deposition,” MRS Proceedings. 1999. link Times cited: 0 USED (low confidence) M. Finnis, “Calculating Grain Boundary Energies and Other Defect Energies in Ordered Alloys.” 1997. link Times cited: 5 USED (low confidence) K. Ito and V. Vítek, “An Atomistic Study of Ti Segregation to Lamellar Interfaces in Ti-RICH TiAl,” MRS Proceedings. 1997. link Times cited: 0 Abstract: In this paper we analyze the effect of the surplus of titani… read moreAbstract: In this paper we analyze the effect of the surplus of titanium in the bulk on γ/γ interfaces. Monte Carlo calculations using a central force many-body potential suggest that in Ti rich alloys titanium segregates to the 120° rotational fault and the pseudotwin. This leads to the formation of a thin region of the DO 19 Ti 3 Al at these interfaces. While titanium does not segregate to the ordered twin, it does to the ordered twin with the APB. But in this case the interface dissociates into the 120° rotational fault and the pseudotwin. The calculations further show that there are two types of atomic sites at the interfaces. One is the same as in the ideal L1 0 the other, to which the segregation takes place, is specific for interfaces parallel to {111} planes. The specific distribution of the sites favored for segregation is the reason why segregation leads to the formation of a narrow region of the DO 19 Ti 3 Al in the 120° rotational fault and the pseudotwin. read less USED (low confidence) V. Vítek, “Atomistic Studies Of The Structure Of Grain Boundaries and Dislocations.” 1996. link Times cited: 12 USED (low confidence) V. Vítek and M. Yan, “Grain Boundary Structure and Chemistry.” 1996. link Times cited: 7 USED (low confidence) P. Lejček and S. Hofmann, “Thermodynamics and structural aspects of grain boundary segregation,” Critical Reviews in Solid State and Materials Sciences. 1995. link Times cited: 217 Abstract: Physical and chemical properties of solid materials are stro… read moreAbstract: Physical and chemical properties of solid materials are strongly. influenced by the chemical composition of internal interfaces, One of the crucial parameters affecting interfacial chemistry is the atomic structure of the interface. Due to its importance. a considerable amount of work was done to elucidate the relationship between structure and chemical composition of interfaces. This article reviews the present understanding of an important and fundamental part of this relationship, namely, the structural aspects of grain boundary segregation. After a brief outline of grain boundary structure and geometry. thermodynamic approaches to describe grain boundary segregation are summarized and their application to materials is discussed. covering particular sites at a single grain boundary as well as the role of interfaces in polycrystals. Both the experimental evidence of grain boundary segregation anisotropy and the theoretical results of computer simulations of grain boundary segregation are summar... read less USED (low confidence) C. Battaile, R. NajafBdi, and D. Srolovitz, “Atomistic Monte Carlo Simulations of Surface Segregation in (Fe x Mn 1-x )O and (Ni x Co 1-x )O,” MRS Proceedings. 1995. link Times cited: 0 Abstract: An atomistic Monte Carlo (MC) method has been used to predic… read moreAbstract: An atomistic Monte Carlo (MC) method has been used to predict equilibrium segregation of isovalent cations to (001) surfaces in (Fe x .Mn-x)O and (Ni x Col-x)O. The surface is found to be enriched with solvent in both systems. Long-range electrostatic interactions and atomic motions that occur on small time scales make the MC approach very computationally demanding. The Free Energy Minimization (FEM) method is a more efficient alternative for performing such segregation simulations, but involves several approximations. Comparison of the surface segregation profiles determined using the MC and FEM simulation methods show that the two are essentially indistinguishable. The FEM results can be obtained about 1,000 times faster than the MC predictions. Therefore, the FEM method is a practical and accurate alternative to the more cumbersome MC approach. read less USED (low confidence) S. Cong, “Calculation of the chemisorption energy of H on a multilayer-segregated CuNi alloy,” Surface Science. 1994. link Times cited: 4 USED (low confidence) C. Battaile, R. Najafabadi, and D. Srolovitz, “Simulation of Segregation to Interfaces in Metal-Oxides,” MRS Proceedings. 1994. link Times cited: 0 Abstract: Segregation of isovalent cation impurities to (001) and (011… read moreAbstract: Segregation of isovalent cation impurities to (001) and (011) free surfaces in (Co{sub 0.3}Ni{sub 0.7})O and (Fe{sub 0.12}Mn{sub 0.88})O was investigated using atomistic computer simulations. Impurity concentrations were represented by a mean-field approximation, and equilibrium distributions of impurities were calculated by minimization of the free energy. Surface energy effects were found to dominate segregation behavior, even when in competition with misfit strain energy effects. These Free Energy method predictions compared well with more accurate Monte Carlo simulations, suggesting that the mean-field representation of impurity concentration is satisfactory for this application. read less USED (low confidence) R. Ramprasad and R. Hoagland, “Thermodynamic properties of small zinc clusters based on atomistic simulations,” Modelling and Simulation in Materials Science and Engineering. 1993. link Times cited: 13 Abstract: Molecular-dynamics calculations were performed on zinc atom … read moreAbstract: Molecular-dynamics calculations were performed on zinc atom clusters to determine their equilibrium configurations using an embedded-atom method (EAM) potential developed for zinc. Calculation of the thermodynamic properties at different temperatures involved a Monte Carlo scheme in conjunction with statistical mechanical techniques. The harmonic approximation was used in the calculation of the vibrational contribution to the cluster partition function and the rigid-body approximation was used in the calculation of the rotational contribution. These calculations were used to examine the Helmholtz free energy of formation of the clusters as a function of cluster size, temperature and pressure with the aim of determining the nucleation rates and critical supersaturation pressures. Three cluster-growth patterns were considered in all the calculations and stability diagrams were plotted indicating the relative stability of clusters as a function of cluster size and temperature for these three growth patterns. read less USED (low confidence) J. E. Angelo, W. Gerberich, N. Moody, and S. Foiles, “Effects of Hydrogen on the Fracture Properties of Σ9 and Σ11 Tilt Boundaries in Nickel,” MRS Proceedings. 1992. link Times cited: 0 USED (low confidence) C. Liu and J. B. Adams, “Structure and diffusion of clusters on Ni surfaces,” Surface Science. 1992. link Times cited: 50 USED (low confidence) L. Schlapbach, “Surface properties and activation,” Topics in Applied Physics. 1992. link Times cited: 59 USED (low confidence) M. Yan, V. Vítek, and G. Ackland, “Atomic Structure and Chemical Composition of Grain Boundaries in L1 2 Intermetallic Compounds: Relation to Intergranular Brittleness.” 1992. link Times cited: 3 USED (low confidence) B. Bolding and E. Carter, “Effect of strain on thin film growth: deposition of Ni on Ag(100),” Surface Science. 1992. link Times cited: 15 USED (low confidence) M. Yan, V. Vítek, and G. Ackland, “Structure of Grain Boundaries in L1 2 Alloys at Finite Temperatures: Effects of Deviations from Stoichiometry,” MRS Proceedings. 1991. link Times cited: 2 USED (low confidence) C. Counterman, I. Majid, P. Bristowe, and R. Balluffi, “On The Study Of Grain Boundary Segregation Using X-Ray Diffraction And Computer Simulation,” MRS Proceedings. 1991. link Times cited: 4 USED (low confidence) N. Moody and S. Foiles, “An Atomistic Study of the Equilibrium Segregation of Hydrogen to Tilt Boundaries in Nickel,” MRS Proceedings. 1991. link Times cited: 5 USED (low confidence) J. Joud, “Equilibrium surface segregation in solid binary alloys.” 1991. link Times cited: 0 USED (low confidence) N. Winograd and B. Garrison, “Surface Structure and Reaction Studies by Ion-Solid Collisions,” ChemInform. 1991. link Times cited: 4 USED (low confidence) S. J. Cook and P. Clancy, “A Comparison of Semiconductor Models for the Study of Liquid Phase Epitaxy,” MRS Proceedings. 1990. link Times cited: 0 Abstract: The phase behavior of silicon is studied using the Modified … read moreAbstract: The phase behavior of silicon is studied using the Modified Embedded Atom Method (MEAM) proposed by Baskes, Nelson and Wright. We find this model to quantitatively reproduce aspects of both the solid and liquid phases with an accuracy comparable to the widely-used Stillinger-Weber (SW) potential, thus providing an opportunity to examine the consistency of results obtained previously using the SW model. Although the models are very different, they both produce solid-liquid interfaces on both silicon (100) and (111) which have very similar morphologies. We find that the MEAM predicts the melting point of silicon to be 1445K, or 14% lower than the experimental value. The model also predicts the heat of melting to be 34.9 kJ/mol, 45% lower than the experimental value of 50.6 kJ/mol, and a liquid density which is 5.4% larger than that of the solid at the melting point, which is the density ratio found by experiment. The liquid density is found to be too low with respect to experiment. We also suggest a correction which might be applied to the MEAM model to improve its description of the liquid phase. read less USED (low confidence) Y. Liu and P. Wynblatt, “Two-Dimensional Phase Transitions Associated with a Surface Miscibility Gap in Cu-Ag Alloys,” MRS Proceedings. 1990. link Times cited: 3 Abstract: A surface phase transition associated with a surface miscibi… read moreAbstract: A surface phase transition associated with a surface miscibility gap has been observed on the (111) surface of Cu-Ag alloys both in computer simulations and in experimental measurements of surface composition. This transition is characterized by an abrupt change in surface composition associated with changes in either bulk composition or temperature.The simulations have revealed that the transition from a Cu-rich to a Ag-rich surface phase is accompanied by interesting changes in surface structure. The experiments show that the surface critical temperature lies somewhere between 505 and 560°C. read less USED (low confidence) P. Bacher and P. Wynblatt, “Monte Carlo Modeling of Interphase Boundaries in Cu-Ag and Cu-Ag-Au Alloys,” MRS Proceedings. 1990. link Times cited: 1 Abstract: Monte Carlo simulation, in conjunction with the embedded ato… read moreAbstract: Monte Carlo simulation, in conjunction with the embedded atom method, has been used to model the composition and structure of a semicoherent (001) interphase boundary separating coexisting Cu-rich and Ag-rich phases in a binary Cu-Ag alloy. The results are compared with earlier simulations of the same boundary in a Cu-Ag-Au alloy, in which Au was found to segregate to the interface, and the boundary was found to be unstable with respect to break-up into {111} facets. The boundary in the binary system is also unstable to faceting, but displays both {100} as well as {111} facets. It is concluded that Au segregation in the ternary alloy plays an important role in stabilizing the {111} facets. The interplay between the misfit dislocations present at the interface, and the compositional features of the boundary are also discussed. read less USED (low confidence) M. Mills, S. Goods, and S. Foiles, “The Structure and Properties of Boundaries in Bicrystals of Boron-Doped Ni 3 (Al,l at% Ta),” MRS Proceedings. 1990. link Times cited: 0 Abstract: The effect of boron on the structure and macroscopic propert… read moreAbstract: The effect of boron on the structure and macroscopic properties of an isolated grain boundary in bicrystals of a non-stoichiometric Ni 3 Al alloy (76 at% Ni, 23 at% Al, 1 at%Ta) has been studied. The room temperature tensile ductility and fracture mode of the bicrystals varies dramatically with the rate of cooling after elevated temperature heat treatment. In the absence of significant segregation of boron to the boundary, the bicrystals fail via brittle interfacial fracture with little or no ductility. When the segregation of boron to the boundary is maximized, the bicrystals are highly ductile. High resolution transmission electron microscopy reveals that this ductile state is achieved without the formation of a detectable region of compositional disorder at the boundary. Atomistic calculations using a Monte Carlo scheme predict that only partial disordering of the planes immediately adjacent to the boundary should occur for Ni-rich alloys both with and without boron. These results suggest that the presence of boron causes an increase in the cohesive energy of the boundaries rather than a change in the local compositional ordering. read less USED (low confidence) A. Voter, S. P. Chen, R. Albers, A. M. Boring, and P. Hay, “Effects of B and S on Ni3Al Grain Boundaries.” 1989. link Times cited: 3 USED (low confidence) M. Daw, “Embedded Atom Method: Many-Atom Description of Metallic Cohesion.” 1989. link Times cited: 15 USED (low confidence) D. J. Oh and R. Johnson, “Embedded Atom Method Model for Close-Packed Metals.” 1989. link Times cited: 26 USED (low confidence) P. Underhill, “An embedded atom calculation of surface segregation in CoNi alloys,” Surface Science. 1988. link Times cited: 8 USED (low confidence) S. Foiles, M. Baskes, and M. Daw, “Atomistic Studies of Interfacial Structure and Properties,” MRS Proceedings. 1988. link Times cited: 7 Abstract: The computer simulation of the structure and fracture of int… read moreAbstract: The computer simulation of the structure and fracture of interfaces on an atomic scale requires a computationally efficient prescription for the total energy that is reliable both for small deviations from the bulk as well as for the free surfaces produced during fracture. The recently developed Embedded Atom Method is such a method. It will be briefly described and compared to traditional pair interaction approaches. In particular, it will be shown that the many-body effects inherent in the Embedded Atom Method are essential to correctly describe the experimentally observed surface reconstructions of Au surfaces. The necessary first step in simulating the fracture of an interface, such as a grain boundary, is the determination of the initial or equilibrium atomic configuration of the interface. Equilibrium Monte Carlo simulations using the Embedded Atom Method can determine this structure. This approach will be outlined and various results for grain boundary structure in fcc metals will be presented. The atomic structure of symmetric tilt boundaries is found to be significantly different from that deduced from energy minimization techniques. In addition, the Monte Carlo technique allows for the determination of thermal effects such as the vibrational amplitudes at the interface and the thermal expansion of the interface. read less USED (low confidence) D. Steigerwald and P. Wynblatt, “Calculation of the anisotropy of equilibrium surface composition in metallic solid solutions using the embedded atom method,” Surface Science. 1988. link Times cited: 24 USED (low confidence) M. Daw and S. Foiles, “Calculations of Structural Phases of Transition Metal Surfaces Using the Embedded Atom Method.” 1988. link Times cited: 0 USED (low confidence) D. E. Harrison, “Application of molecular dynamics simulations to the study of ion-bombarded metal surfaces,” Critical Reviews in Solid State and Materials Sciences. 1988. link Times cited: 140 Abstract: This article has two primary objectives: to present a status… read moreAbstract: This article has two primary objectives: to present a status report on our present understanding of the physics of atom ejection by ion bombardment and to indicate the contributions of molecular dynamics simulations to this research area. Because this application of molecular dynamics is relatively unfamiliar, basic simulation techniques useful in open systems are described in some detail. While this review discusses the current situation, explanations and historical background are necessarily included to place problems in perspective. read less USED (low confidence) S. Foiles, “Calculation of the Structure of Au Grain Boundaries Using the Embedded Atom Method,” MRS Proceedings. 1988. link Times cited: 0 USED (low confidence) M. Finnis, “INTERATOMIC FORCES AND THE SIMULATION OF CRACKS.” 1987. link Times cited: 2 USED (low confidence) R. Nieminen, “Dynamics of atoms in low-symmetry systems,” Physica Scripta. 1987. link Times cited: 3 Abstract: Recent ideas to extend the scope and applicability of large-… read moreAbstract: Recent ideas to extend the scope and applicability of large-scale computer simulation of condensed phases are discussed. These include (i) the use of simulated annealing and related methods in first-principles calculations and (ii) the development "effective-medium" and similar approximate approaches to interatomic interactions in low-symmetry situations. Examples of applications to molecular dynamics simulations are presented. read less USED (low confidence) A. Voter and S.-ping Chen, “Accurate Interatomic Potentials for Ni, Al and Ni3Al,” MRS Proceedings. 1986. link Times cited: 529 Abstract: To obtain meaningful results from atomistic simulations of m… read moreAbstract: To obtain meaningful results from atomistic simulations of materials, the interatomic potentials must be capable of reproducing the thermodynamic properties of the system of interest. Pairwise potentials have known deficiencies that make them unsuitable for quantitative investigations of defective regions such as crack tips and free surfaces. Daw and Baskes [Phys. Rev. B 29, 6443 (1984)] have shown that including a local “volume” term for each atom gives the necessary many-body character without the severe computational dependence of explicit n-body potential terms. Using a similar approach, we have fit an interatomic potential to the Ni 3 Al alloy system. This potential can treat diatomic Ni 2 , diatomic Al 2 , fcc Ni, fcc Al and L1 2 Ni 3 Al on an equal footing. Details of the fitting procedure are presented, along with the calculation of some properties not included in the fit. read less USED (low confidence) S. Foiles, “Calculation of the Surface Segregation of Pd-Cu, Pd-Ag, and Pd-Au Alloys,” MRS Proceedings. 1986. link Times cited: 11 Abstract: The surface composition of the (111) surfaces of the binary … read moreAbstract: The surface composition of the (111) surfaces of the binary alloys Pd-Cu, Pd-Ag, and Pd-Au have been computed by Monte Carlo computer simulation with the energetics determined by the Embedded Atom Method. Ag and Au are found to segregate to the first atomic layer of their alloys with Pd while for Pd-Cu alloys the degree of segregation is small but occurs mainly on the second atomic plane. The short-range order of the surfaces is addressed by studying the relative abundance of different compositions of nearest neighbor triangles on the (11) surfaces. The presence of triangles containing only atoms of one element is found to be suppressed by the short-range order. This result is shown to follow from the enhancement for these alloys of nearest neighbor pairs of atoms of different types. read less USED (low confidence) S. Foiles, “Calculation of the Defect and Interface Properties of Ni 3 Al,” MRS Proceedings. 1986. link Times cited: 15 Abstract: The structure and energetics of point defects, surfaces and … read moreAbstract: The structure and energetics of point defects, surfaces and grain boundaries in Ni 3 A1 are investigated using the Embedded Atom Method. The approach is shown to reproduce the experimental phase diagram of the Ni-Al system and the elastic properties of Ni 3 AL. The vacancy and anti-site defect energies are calculated and used to predict the vacancy concentration as a function of bulk composition. The preferred geometries and energies of the low index surfaces are also computed. The equilibrium structure of certain ideal grain boundaries are computed by Monte Carlo computer simulations as a function of bulk composition. It is found that the boundaries act as a sink for anti-sitedefects and the degree of ordering at the boundaries is strongly affected by the bulk composition. The cohesive energy of grain boundaries in Ni 3 A1 is computed and is found to be comparable to that for pure Ni. read less USED (low confidence) S. Foiles, “Simulation of Equilibrium Segregation in Alloys Using the Embedded Atom Method,” MRS Proceedings. 1985. link Times cited: 7 Abstract: The Embedded Atom Method (EAM) is combined with Monte Carlo … read moreAbstract: The Embedded Atom Method (EAM) is combined with Monte Carlo simulation techniques to determine the equilibrium segregation at internal defects and surfaces. This approach has been applied in the Ni-Cu alloy system to the calculation of the surface composition profiles and the segregation at an edge dislocation. The surface composition profile of these alloys as a function of distance from the surface is found to vary non-monotonically with the top atomic layer strongly enriched in Cu and the near surface atomic layers enriched in Ni. The compositional variation in the core region of an edge dislocation shows enrichment of Ni in the compressed regions of the partial dislocation core and Cu enrichment in the expanded regions. In addition, the composition changes abruptly at the slip plane of the dislocation. read less NOT USED (low confidence) Y. Peng, Z. Tian, L. Liu, and Q. Zheng, “Autonomous identification of Lindemann atoms based on deep learning,” Materials Today Communications. 2023. link Times cited: 0 NOT USED (low confidence) B. Yao, Z. R. Liu, and R. F. Zhang, “EAPOTc: An integrated empirical interatomic potential optimization platform for compound solids,” Computational Materials Science. 2022. link Times cited: 1 NOT USED (low confidence) L. Wu et al., “A new method for computing the anisotropic free energy of the crystal-melt interface,” Computational Materials Science. 2022. link Times cited: 1 NOT USED (low confidence) B. Yao, Z. Liu, and R. Zhang, “EAPOTs: An integrated empirical interatomic potential optimization platform for single elemental solids,” Computational Materials Science. 2021. link Times cited: 3 NOT USED (low confidence) M. T. Rahman et al., “High Performance Flexible Temperature Sensors via Nanoparticle Printing,” ACS Applied Nano Materials. 2019. link Times cited: 36 Abstract: Deformable temperature sensors are required for applications… read moreAbstract: Deformable temperature sensors are required for applications such as soft robotics, biometric sensing, cryopreservation of organs, and flexible electronics. In this paper, we demonstrate Cu–CuNi te... read less NOT USED (low confidence) Q. Wu, B. He, T. Song, J. Gao, and S. Shi, “Cluster expansion method and its application in computational materials science,” Computational Materials Science. 2016. link Times cited: 64 NOT USED (low confidence) Y. Zhao et al., “Ni-containing Cu/SiO2 catalyst for the chemoselective synthesis of ethanol via hydrogenation of dimethyl oxalate,” Catalysis Today. 2016. link Times cited: 44 NOT USED (low confidence) K. Zhang, M. Fan, Y. Liu, J. Schroers, M. Shattuck, and C. O’Hern, “Beyond packing of hard spheres: The effects of core softness, non-additivity, intermediate-range repulsion, and many-body interactions on the glass-forming ability of bulk metallic glasses.,” The Journal of chemical physics. 2015. link Times cited: 16 Abstract: When a liquid is cooled well below its melting temperature a… read moreAbstract: When a liquid is cooled well below its melting temperature at a rate that exceeds the critical cooling rate Rc, the crystalline state is bypassed and a metastable, amorphous glassy state forms instead. Rc (or the corresponding critical casting thickness dc) characterizes the glass-forming ability (GFA) of each material. While silica is an excellent glass-former with small Rc < 10(-2) K/s, pure metals and most alloys are typically poor glass-formers with large Rc > 10(10) K/s. Only in the past thirty years have bulk metallic glasses (BMGs) been identified with Rc approaching that for silica. Recent simulations have shown that simple, hard-sphere models are able to identify the atomic size ratio and number fraction regime where BMGs exist with critical cooling rates more than 13 orders of magnitude smaller than those for pure metals. However, there are a number of other features of interatomic potentials beyond hard-core interactions. How do these other features affect the glass-forming ability of BMGs? In this manuscript, we perform molecular dynamics simulations to determine how variations in the softness and non-additivity of the repulsive core and form of the interatomic pair potential at intermediate distances affect the GFA of binary alloys. These variations in the interatomic pair potential allow us to introduce geometric frustration and change the crystal phases that compete with glass formation. We also investigate the effect of tuning the strength of the many-body interactions from zero to the full embedded atom model on the GFA for pure metals. We then employ the full embedded atom model for binary BMGs and show that hard-core interactions play the dominant role in setting the GFA of alloys, while other features of the interatomic potential only change the GFA by one to two orders of magnitude. Despite their perturbative effect, understanding the detailed form of the intermetallic potential is important for designing BMGs with cm or greater casting thickness. read less NOT USED (low confidence) Y. Fu and A. To, “A modification to Hardy’s thermomechanical theory that conserves fundamental properties more accurately,” Journal of Applied Physics. 2013. link Times cited: 8 Abstract: This work proposes a modification to Hardy's atomistic-… read moreAbstract: This work proposes a modification to Hardy's atomistic-to-continuum thermomechanical theory, so that it can more accurately conserve mass, momentum, and energy for non-equilibrium thermomechanical processes. The modification proposed is a new normalization rule for the localization function employed in the theory. The improved accuracy of the modified theory is demonstrated based on several molecular dynamics (MD) simulation examples of elastic and shock wave propagation in metals. Through the simulation results, it is also found that Hardy's theory remains valid to a large extent, regardless of the width of the localization function, the interatomic potential, and crystal structure, with and without ensemble averaging. The results from this work will help inject confidence in employing the modified Hardy's theory with the proposed modifications to analyze MD simulation results for non-equilibrium thermomechanical processes and pave the way for concurrent atomistic/continuum coupled simulations. read less NOT USED (low confidence) Y. Fu and A. To, “Application of Many‐Realization Molecular Dynamics Method to Understand the Physics of Nonequilibrium Processes in Solids.” 2013. link Times cited: 0 NOT USED (low confidence) E. Tadmor and R. E. Miller, “Modeling Materials: Continuum, Atomistic and Multiscale Techniques.” 2011. link Times cited: 395 Abstract: 1. Introduction Part I. Continuum Mechanics and Thermodynami… read moreAbstract: 1. Introduction Part I. Continuum Mechanics and Thermodynamics: 2. Essential continuum mechanics and thermodynamics Part II. Atomistics: 3. Lattices and crystal structures 4. Quantum mechanics of materials 5. Empirical atomistic models of materials 6. Molecular statics Part III. Atomistic Foundations of Continuum Concepts: 7. Classical equilibrium statistical mechanics 8. Microscopic expressions for continuum fields 9. Molecular dynamics Part IV. Multiscale Methods: 10. What is multiscale modeling? 11. Atomistic constitutive relations for multilattice crystals 12. Atomistic/continuum coupling: static methods 13. Atomistic/continuum coupling: finite temperature and dynamics Appendix References Index. read less NOT USED (low confidence) C. Zhang, J. Han, S. Huang, and J. Shen, “Chen’s Lattice Inversion Embedded-Atom Method for FCC Metal,” Advanced Materials Research. 2011. link Times cited: 10 Abstract: We explored a new type EAM potential (CLI-EAM) that the valu… read moreAbstract: We explored a new type EAM potential (CLI-EAM) that the value of atomic electron density and pair potential functions are obtained by Chen’s lattice inversion based on first-principles calculations. This EAM potential is applied to Cu, Ag, Cu and Pt metals successfully and the results of basic properties agreed with the experiments. For the same metal, the cohesive energy of fcc structures are the lower than bcc structures. read less NOT USED (low confidence) C. Vurdu, S. Özçelik, and Z. B. Güvenç, “Quasiclassical studies of Eley–Rideal and hot-atom reactions on a surface at 94 K: H(D) → D(H) + Cu(1 1 1),” Surface Science. 2007. link Times cited: 6 NOT USED (low confidence) X. Dai, Y. Kong, and J. Li, “Long-range empirical potential model : Application to fcc transition metals and alloys,” Physical Review B. 2007. link Times cited: 45 NOT USED (low confidence) P. Marcos, “Efeitos de superfície na síntese e estabilização de materiais cerâmicos à base de ZrO2 sintetizados pelo método Pechini.” 2006. link Times cited: 2 NOT USED (low confidence) H. Deng, W. Hu, X. Shu, and B. Zhang, “Analytic embedded-atom method approach to studying the surface segregation of Al-Mg alloys,” Applied Surface Science. 2004. link Times cited: 22 NOT USED (low confidence) H. Feraoun, H. Aourag, T. Grosdidier, D. Klein, and C. Coddet, “Development of modified embedded atom potentials for the Cu–Ag system,” Superlattices and Microstructures. 2001. link Times cited: 10 Abstract: The modified embedded atom method is tested in the atomistic… read moreAbstract: The modified embedded atom method is tested in the atomistic simulations of binary fcc metallic alloys. As an example the alloying behaviour of Cu–Ag is studied using the molecular dynamics (MD) method. The MD algorithms that we use are based on the extended Hamiltonian formalism and the ordinary experimental conditions are simulated using the constant-pressure, constant temperature (NPT) (MD) method. The enthalpy of mixing values of the random Ag–Cu binary alloys are obtained as functions of concentration after 20 000 steps. read less NOT USED (low confidence) V. Drchal, A. Pasturel, R. Monnier, J. Kudrnovský, and P. Weinberger, “Theory of surface segregation in metallic alloys: The generalized perturbation method,” Computational Materials Science. 1999. link Times cited: 19 NOT USED (low confidence) F. Zypman and J. Ferrante, “Impurity induced correction to the embedded atom method embedding function,” Physica A-statistical Mechanics and Its Applications. 1996. link Times cited: 1 NOT USED (low confidence) F. Zypman and J. Ferrante, “Tight-binding surface correction to the embedded-atom method embedding function,” Journal of Physics: Condensed Matter. 1995. link Times cited: 2 Abstract: The embedded-atom method (EAM) has been highly successful in… read moreAbstract: The embedded-atom method (EAM) has been highly successful in predicting many properties of fcc metals. However, it is known to underestimate surface energies by as much as 40 to 50%. This suggests that it would be interesting to explore the possibility of obtaining a surface correction to the embedding energy. In this paper, the functional form for a surface embedding function, Fsurface, for the embedded-atom method (EAM) is proposed. The existence of a different F for surface atoms than for bulk atoms stems from the fact that the presence of a surface modifies the energy band structure of the solid. In order to study this change, we used the tight-binding method, that provides the ingredients needed to obtain an explicit expression for the relevant quantities. By comparing the energies of the EAM and tight binding for a surface-terminated bulk, we obtain a correction to the EAM embedding function and the EAM energy for the system. In order to quantify our result we apply it to the lower-index surface planes of Ag and Pd by adjusting our tight-binding parameters with known, available first-principles results for the (111) plane. We then predict the surface energies for the (100) and (110) planes with our method and show an improvement over using the bulk embedding function as compared with first-principles values. read less NOT USED (low confidence) N. Mousseau and M. Thorpe, “Length distributions in metallic alloys.,” Physical review. B, Condensed matter. 1992. link Times cited: 25 Abstract: We use the embedded-atom potential of Johnson to compute the… read moreAbstract: We use the embedded-atom potential of Johnson to compute the length-distribution functions for a large number of fcc binary metallic alloys. From these distributions, we extract the mean lengths of the nearest-neighbor bonds, which compare well with recent EXAFS experiment in Ni x Au 1-x or with mean lattice parameter as determined by diffraction experiments read less NOT USED (low confidence) H. Dreyssé, L. Wille, and D. Fontaine, “Microscopic theory of surface segregation in binary alloys,” Solid State Communications. 1991. link Times cited: 9 NOT USED (low confidence) U. Wolf, S. Foiles, and H. Fischmeister, “Study of misfit dislocations at the interface of weakly bonded metal/metal systems,” Acta Metallurgica Et Materialia. 1991. link Times cited: 16 NOT USED (low confidence) D. Vvedensky, S. Crampin, M. Eberhart, and J. M. Maclaren, “Quantum mechanics and mechanical properties: Towards twenty-first century materials,” Contemporary Physics. 1990. link Times cited: 9 Abstract: The use of materials with otherwise attractive properties is… read moreAbstract: The use of materials with otherwise attractive properties is often limited by unacceptable mechanical performance. Fortunately, modern processing techniques are sometimes able to overcome such deficiencies, though a systematic and fundamental approach to materials development has yet to be devised. Recent advances in quantum-mechanical computational capabilities have fostered a growing number of applications that bear directly upon the mechanical properties of materials. After a brief discussion of the role of defect structures in mediating deformation behaviour, techniques for computing properties of solids within a quantum-mechanical framework are reviewed. Examples are cited where insight into macroscopic behaviour has been attained from the application of quantum-mechanical calculations to materials of technological importance. read less NOT USED (low confidence) T. Matsumiya, “Current Movements in Molecular Dynamics Study with Regard to Its Application to Materials Science and Engineering,” Tetsu To Hagane-journal of The Iron and Steel Institute of Japan. 1988. link Times cited: 3 NOT USED (low confidence) R. Rebonato, D. Welch, R. Hatcher, and J. Bilello, “A modification of the Finnis-Sinclair potentials for highly deformed and defective transition metals,” Philosophical Magazine. 1987. link Times cited: 44 Abstract: A modification is introduced to the original Finnis-Sinclair… read moreAbstract: A modification is introduced to the original Finnis-Sinclair potentials for transition metals which substantially improves their pressure versus volume behaviour and overcomes their high-compression instability. With this modification good results are obtained for the energetics instability. With this modification good results are obtained for the energetics and the stable configuration of vacancies and interstitials. Excellent agreement is also found between the lattice parameter dependence of the cohesive energy of Mo as obtained using the modified potentials and via self-consistent augmented-spherical-wave calculations. With the proposed modification, the repulsive component of the modified potentials turns out to be akin to a Wedepohl potential. read less NOT USED (low confidence) S. Foiles, M. Baskes, and M. Daw, “Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys.,” Physical review. B, Condensed matter. 1986. link Times cited: 3545 Abstract: A consistent set of embedding functions and pair interaction… read moreAbstract: A consistent set of embedding functions and pair interactions for use with the embedded-atom method [M.S. Daw and M. I. Baskes, Phys. Rev. B 29, 6443 (1984)] have been determined empirically to describe the fcc metals Cu, Ag, Au, Ni, Pd, and Pt as well as alloys containing these metals. The functions are determined empirically by fitting to the sublimation energy, equilibrium lattice constant, elastic constants, and vacancy-formation energies of the pure metals and the heats of solution of the binary alloys. The validity of the functions is tested by computing a wide range of properties: the formation volume and migration energy of vacancies, the formation energy, formation volume, and migration energy of divacancies and self-interstitials, the surface energy and geometries of the low-index surfaces of the pure metals, and the segregation energy of substitutional impurities to (100) surfaces. read less NOT USED (low confidence) С. Волегов, Р. М. Герасимов, and Р. П. Давлятшин, “MODELS OF MOLECULAR DYNAMICS: A REVIEW OF EAM-POTENTIALS. PART 2. POTENTIALS FOR MULTI-COMPONENT SYSTEMS.” 2018. link Times cited: 1 Abstract: Получена: 18 мая 2018 г. Принята: 25 июня 2018 г. Опубликова… read moreAbstract: Получена: 18 мая 2018 г. Принята: 25 июня 2018 г. Опубликована: 29 июня 2018 г. В статье представлена вторая часть обзора современных подходов и работ, посвященных построению потенциалов межатомного взаимодействия с использованием методологии погруженного атома (EAM-потенциалы). Эта часть обзора посвящена одной из наиболее остро стоящих проблем в молекулярной динамике – вопросам построения потенциалов, которые были бы пригодны для описания структуры и физико-механических свойств многокомпонентных (в первую очередь – бинарных и тернарных) материалов. Отмечены первые работы, в которых предлагались подходы к построению функций перекрестного взаимодействия для сплавов никеля и меди – как с использованием методологии EAM, так и несколько отличающийся по процедуре построения потенциал типа Финисса-Синклера. Рассматриваются работы, в которых производится сопоставление различных подходов к построению потенциалов, а также к процедуре идентификации их параметров на примере одних и тех же многокомпонентных систем (типа Al-Ni или Cu-Au). Кроме того, особый интерес представляют некоторые тернарные системы, например Fe–Ni–Cr, W–H– He или U–Mo–Xe, которые являются ключевыми для материалов атомной энергетики и которые в последние годы активно изучаются как возможные материалы для использования в термоядерных ректорах. Приведены примеры работ, в которых предлагаются и исследуются потенциалы для описания многокомпонентных систем, пригодных для использования в аэрокосмической промышленности и изготовленных прежде всего на основе никеля. Рассмотрены результаты исследований различных интерметаллических соединений, отмечены работы, в которых при помощи построенного EAM потенциала удалось количественно точно описать фазовые диаграммы соединений и вычислить характеристики фазовых переходов. read less NOT USED (low confidence) R. Ferrando, “Theoretical and computational methods for nanoalloy structure and thermodynamics.” 2016. link Times cited: 5 NOT USED (low confidence) J. B. Miller and A. Gellman, “Surface Segregation in Multicomponent Materials and Alloys.” 2013. link Times cited: 0 NOT USED (low confidence) P. Balbuena et al., “Challenges in the Design of Active and Durable Alloy Nanocatalysts for Fuel Cells.” 2010. link Times cited: 5 NOT USED (low confidence) J. Li, X. Dai, S. Liang, K. Tai, Y. Kong, and B. Liu, “Interatomic potentials of the binary transition metal systems and some applications in materials physics,” Physics Reports. 2008. link Times cited: 110 NOT USED (low confidence) H. Vehoff, “Hydrogen related material problems.” 1997. link Times cited: 48 NOT USED (low confidence) J. Alonso, “Density Functional Theory of the Structure of Bimetallic Clusters,” Physica Scripta. 1994. link Times cited: 3 Abstract: Density Functional Theory (DFT) is used to study the structu… read moreAbstract: Density Functional Theory (DFT) is used to study the structure of bimetallic clusters. Aggregates formed by two or three different alkali elements are first considered and the Kohn-Sham version of DFT is employed to analyse mixing and segregation properties, and their influence on the collective electronic response of the cluster. Then Cu-Ni clusters are chosen as an example of non simple metals. In this case the embedded-atom method, rooted on DFT, is used to study the structure of these clusters. read less NOT USED (low confidence) M. Daw, “The Embedded Atom Method: A Review.” 1990. link Times cited: 19 NOT USED (low confidence) R. Johnson, “Implications of the Embedded-Atom Method Format.” 1990. link Times cited: 5 NOT USED (low confidence) S. Foiles, “Calculation of the Atomic Structure of Grain Boundaries in Metals and Alloys,” MRS Proceedings. 1990. link Times cited: 0 NOT USED (low confidence) M. Manninen, R. Nieminen, and M. Puska, “Introduction to Many-Atom Interactions in Solids.” 1990. link Times cited: 0 NOT USED (low confidence) D. J. Oh and R. Johnson, “A Semi-Empirical Potential for Graphite,” MRS Proceedings. 1988. link Times cited: 4 NOT USED (high confidence) R. Garza et al., “Atomistic Mechanisms of Binary Alloy Surface Segregation from Nanoseconds to Seconds Using Accelerated Dynamics.,” Journal of chemical theory and computation. 2021. link Times cited: 2 Abstract: Although the equilibrium composition of many alloy surfaces … read moreAbstract: Although the equilibrium composition of many alloy surfaces is well understood, the rate of transient surface segregation during annealing is not known, despite its crucial effect on alloy corrosion and catalytic reactions occurring on overlapping timescales. In this work, CuNi bimetallic alloys representing (100) surface facets are annealed in vacuum using atomistic simulations to observe the effect of vacancy diffusion on surface separation. We employ multi-timescale methods to sample the early transient, intermediate, and equilibrium states of slab surfaces during the separation process, including standard MD as well as three methods to perform atomistic, long-time dynamics: parallel trajectory splicing (ParSplice), adaptive kinetic Monte Carlo (AKMC), and kinetic Monte Carlo (KMC). From nanosecond (ns) to second timescales, our multiscale computational methodology can observe rare stochastic events not typically seen with standard MD, closing the gap between computational and experimental timescales for surface segregation. Rapid diffusion of a vacancy to the slab is resolved by all four methods in tens of nanoseconds. Stochastic re-entry of vacancies into the subsurface, however, is only seen on the microsecond timescale in the two KMC methods. Kinetic vacancy trapping on the surface and its effect on the segregation rate are discussed. The equilibrium composition profile of CuNi after segregation during annealing is estimated to occur on a timescale of seconds as determined by KMC, a result directly comparable to nanoscale experiments. read less NOT USED (high confidence) S. H. Al-Hilfi, I. Kinloch, and B. Derby, “Chemical Vapor Deposition of Graphene on Cu-Ni Alloys: The Impact of Carbon Solubility,” Coatings. 2021. link Times cited: 3 Abstract: Chemical vapour deposition (CVD) is the most promising graph… read moreAbstract: Chemical vapour deposition (CVD) is the most promising graphene synthesis route for film and electronic applications but the growth mechanism is still not fully understood. Herein, we investigate the role of the solubility of carbon in the underlying growth substrate on the CVD growth of graphene. A range of Cu-Ni alloys compositions that cover the carbon (C) solubility range between low C solubility (pure Cu) and high C solubility (pure Ni) were used as the catalytic growth substrates. The CVD of graphene on Cu-Ni alloys showed a transition from bilayer graphene (BLG) to few-layer graphene (FLG) at a substrate Ni concentration of 45 wt.%, which was attributed to an increase in the bulk diffusion of C. The Cu-rich alloys had a high graphene coverage (BLG) at a fast-cooling rate (367 °C/min), while the Ni-rich alloys had a low coverage (FLG) under the same cooling condition. In contrast, at slow cooling rates (27 °C/min), the Cu-rich alloys had a low coverage of graphene (BLG) and the Ni-rich alloys had a high coverage of graphene (FLG). Glow discharge optical emission spectroscopy (GDOES) was used to profile the subsurface composition, particularly the C concentration, as a function of depth. read less NOT USED (high confidence) C. Vurdu, “Reaction mechanisms of H(D) → D(H) + Pt(111) interaction system: Quasiclassical molecular dynamics simulations,” AIP Advances. 2021. link Times cited: 0 Abstract: Reaction mechanisms of the H(or D) → D(or H) + Pt(111) inter… read moreAbstract: Reaction mechanisms of the H(or D) → D(or H) + Pt(111) interaction system have been proposed by using quasiclassical molecular dynamics simulations. First, the adsorbate atoms are dispersed randomly over the surface’s adsorption sites to form 0.18 ML, 0.25 ML, and 0.50 ML of coverages. Since the surface is considered to be resilient, thanks to imitating the multi-layer slab by using a function of many-body embedded-atom potential energy, the slab atoms can move because of the implemented external forces. Thus, energy transfer from the incident atom to surface atoms and adsorbates has been considered a real collision system. Moreover, the London–Eyring–Polanyi–Sato function is modified to model interaction between the adsorbates and slab atoms. In addition to desorption of HD and H2(or D2) after the collision of the incoming H(or D) atom with the surface, subsurface penetration, sticking on the surface, and inelastic reflection of the incident atom have been investigated in detail as the reaction mechanisms on the surface. In addition, isotopic effects on reaction mechanisms have been analyzed in depth and shown. Also, hot-atom and Eley–Rideal mechanisms have been examined and explained. The hot-atom mechanism is responsible for the formation of H2/D2 products. Furthermore, the sticking rate on the surface is lower than the rate of subsurface penetration. read less NOT USED (high confidence) S. Borisova and G. Rusina, “Vibration Properties of Thin Films of Transition 3d-Metals on the Cu (111) Surface,” Russian Physics Journal. 2020. link Times cited: 1 NOT USED (high confidence) F. Berthier and B. Legrand, “Analysis of Au–Pd driving forces via the effective site energy model: LRO, antisites and enthalpy of permutation,” Journal of Physics: Condensed Matter. 2020. link Times cited: 2 Abstract: Recently we have developed a new energetic model based on th… read moreAbstract: Recently we have developed a new energetic model based on the determination of the energies on each site of random solid solutions after relaxation as a function of both the local composition and the nominal concentration. It allows to determine the main thermodynamics driving forces of disordered alloys. Here, we extend the effective site energy model to ordered alloys and illustrate the results for the AucPd1−c system. As a first step, we show the ability of this energetic model to reproduce the hierarchy of ordered phases. Then, we derive general mean-field analytic formulae for ordered systems and get the phase diagram. We determine the relative role of the cohesive effect, the chemical effect and the size effect and find that the chemical effect differs significantly between the disordered state and the ordered state. Finally, we link the energy formation of antisite to the permutation enthalpy and give the driving forces for the formation of antisite. read less NOT USED (high confidence) J. Trindell, Z. Duan, G. Henkelman, and R. Crooks, “Well-Defined Nanoparticle Electrocatalysts for the Refinement of Theory.,” Chemical reviews. 2020. link Times cited: 57 Abstract: The relationship between experiment and theory in electrocat… read moreAbstract: The relationship between experiment and theory in electrocatalysis is one of profound importance. Until fairly recently, the principal role of theory in this field was interpreting experimental results. Over the course of the past decade (roughly the period covered by this review), however, that has begun to change, with theory now frequently leading the design of electrocatalytic materials. Though rewarding, this has not been a particularly easy union. For one thing, experimentalists and theorists have to come to grips with the fact that they rely on different models. Theorists make predictions based on individual, perfect structural models, while experimentalists work with more complex and heterogeneous ensembles of electrocatalysts. As discussed in this review, computational capabilities have improved in recent years, so that theory is better represented by the structures that experimentalists are able to prepare. Likewise, synthetic chemists are able to make ever more complex electrocatalysts with high levels of control, which provide a more extensive palette of materials for testing theory. The goal of this review is to highlight research from the last ∼10 years that focuses on carefully controlled electrocatalytic experiments which, in combination with theoretical predictions, bring us closer to bridging the gap between real catalysts and computational models. read less NOT USED (high confidence) K. Huwig, V. Grigoryan, and M. Springborg, “Global Optimization of Li and Na Clusters: Application of a Modified Embedded Atom Method,” Journal of Cluster Science. 2019. link Times cited: 4 NOT USED (high confidence) V. Samsonov, A. G. Bembel,’ A. Kartoshkin, S. Vasilyev, and I. Talyzin, “Molecular dynamics and thermodynamic simulations of segregation phenomena in binary metal nanoparticles,” Journal of Thermal Analysis and Calorimetry. 2018. link Times cited: 22 NOT USED (high confidence) D. L. Mafra et al., “Ambient-pressure CVD of graphene on low-index Ni surfaces using methane: A combined experimental and first-principles study,” Physical Review Materials. 2018. link Times cited: 15 Abstract: Daniela L. Mafra,1 Jimena A. Olmos-Asar,2,3,* Fabio R. Negre… read moreAbstract: Daniela L. Mafra,1 Jimena A. Olmos-Asar,2,3,* Fabio R. Negreiros,2,3,† Alfonso Reina,4 Ki Kang Kim,5 Mildred S. Dresselhaus,1,6 Jing Kong,1 Gary J. Mankey,7,8 and Paulo T. Araujo7,8,9,‡ 1Department of Electrical Engineering and Computer Sciences, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA 2Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Santo André, 09210-580 SP, Brazil 3INFIQC, CONICET, Departamento de Química Teórcia y Computacional, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, X5000HUA, Argentina 4Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA 5Department of Energy and Materials Engineering, Dongguk University-Seoul, Seoul, 04620, Republic of Korea 6Department of Physics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA 7Department of Physics and Astronomy, The University of Alabama, Tuscaloosa, Alabama 35487, USA 8Center for Materials for Information Technology (MINT Center), The University of Alabama, Tuscaloosa, Alabama 35401, USA 9Natural Sciences Institute, Graduate Program in Physics Federal University of Para, Belem, PA 66075-110, Brazil read less NOT USED (high confidence) C. Fernández-Navarro, S. Mejía-Rosales, and A. Tlahuice‐Flores, “Structural Diagram of AuxCu1−x Nanoparticles: Dependency of Geometry on Composition and Size,” Journal of Cluster Science. 2018. link Times cited: 1 NOT USED (high confidence) X. W. Zhou, D. Ward, and M. E. Foster, “A bond-order potential for the Al–Cu–H ternary system,” New Journal of Chemistry. 2018. link Times cited: 13 Abstract: Al-Based Al–Cu alloys have a very high strength to density r… read moreAbstract: Al-Based Al–Cu alloys have a very high strength to density ratio, and are therefore important materials for transportation systems including vehicles and aircrafts. These alloys also appear to have a high resistance to hydrogen embrittlement, and as a result, are being explored for hydrogen related applications. To enable fundamental studies of mechanical behavior of Al–Cu alloys under hydrogen environments, we have developed an Al–Cu–H bond-order potential according to the formalism implemented in the molecular dynamics code LAMMPS. Our potential not only fits well to properties of a variety of elemental and compound configurations (with coordination varying from 1 to 12) including small clusters, bulk lattices, defects, and surfaces, but also passes stringent molecular dynamics simulation tests that sample chaotic configurations. Careful studies verified that this Al–Cu–H potential predicts structural property trends close to experimental results and quantum-mechanical calculations; in addition, it properly captures Al–Cu, Al–H, and Cu–H phase diagrams and enables simulations of H2 dissociation, chemisorption, and absorption on Al–Cu surfaces. read less NOT USED (high confidence) Y. Yu, W. Xiao, J. Wang, and L. Wang, “Understanding the surface segregation behavior of transition metals on Ni(111): a first-principles study.,” Physical chemistry chemical physics : PCCP. 2016. link Times cited: 28 Abstract: The surface composition of an alloying system has an importa… read moreAbstract: The surface composition of an alloying system has an important impact on its catalytic and chemical properties. The segregation behavior of 3d, 4d and 5d transition metals on an Ni(111) surface has been investigated by performing first-principles calculations in the framework of density-functional theory with the generalized gradient approximation for the exchange-correlation functional. Our calculated surface segregation energies are in good agreement with the experimental data as well as with previous calculated results. Most importantly, we have made an attempt to correlate the surface segregation behavior with the surface energy difference between the alloying (solute) metal and the host metal, the elastic energy release, and the heat of solution of the alloying metal in the host metal. By doing so, we not only overcome the difficulties that empirical models encounter, but also clearly identify the importance of each contribution to the segregation behavior of an alloying metal. The present study provides valuable insight into the surface segregation behavior of solute atoms in alloying systems. read less NOT USED (high confidence) X. W. Zhou, D. Ward, and M. E. Foster, “An analytical bond-order potential for the aluminum copper binary system,” Journal of Alloys and Compounds. 2016. link Times cited: 38 NOT USED (high confidence) G. Rusina, S. Borisova, and E. Chulkov, “Structure and phonon spectrum of a submonolayer Ni film on the surface of Cu(100),” Journal of Experimental and Theoretical Physics. 2016. link Times cited: 0 NOT USED (high confidence) A. Oshchepkov et al., “On the Effect of Cu on the Activity of Carbon Supported Ni Nanoparticles for Hydrogen Electrode Reactions in Alkaline Medium,” Topics in Catalysis. 2015. link Times cited: 44 NOT USED (high confidence) P. Käshammer and T. Sinno, “A mechanistic study of impurity segregation at silicon grain boundaries,” Journal of Applied Physics. 2015. link Times cited: 28 Abstract: The segregation behavior of carbon and oxygen atoms at vario… read moreAbstract: The segregation behavior of carbon and oxygen atoms at various silicon grain boundaries was studied using a combination of atomistic simulation and analytical modeling. First, quasi-lattice Grand Canonical Monte Carlo simulations were used to compute segregation isotherms as a function of grain boundary type, impurity atom loading level, and temperature. Next, the atomistic results were employed to regress different analytical segregation models and extract thermodynamic and structural properties. The multilayer Brunauer–Emmett–Teller (BET) isotherm was found to quantitatively capture all the simulation conditions probed in this work, while simpler, single layer models such as the Langmuir-McLean model did not. Some of the BET parameters, namely, the binding free energy of the first adsorption layer and the impurity holding capacity of each layer, were tested for correlation with various measures of grain boundary structure and/or mechanical properties. It was found that certain measures of the atomistic stress distribution correlate strongly with the first-layer binding free energy for substitutional carbon atoms, while common grain boundary identifiers such as sigma value and energy density are not useful in this regard. Preliminary analysis of the more complex case of interstitial oxygen segregation showed that similar measures based on atomistic stress also may be useful here, but more systematic correlative studies are needed to develop a comprehensive picture. read less NOT USED (high confidence) Y. Yao and D. Goodman, “New insights into structure–activity relationships for propane hydrogenolysis over Ni–Cu bimetallic catalysts,” RSC Advances. 2015. link Times cited: 12 Abstract: Propane hydrogenolysis has been investigated on Ni–Cu/SiO2 m… read moreAbstract: Propane hydrogenolysis has been investigated on Ni–Cu/SiO2 model catalysts under elevated pressure conditions. The surface Ni active sites on Ni–Cu/SiO2 were measured by selective hydrogen adsorption under ultrahigh vacuum (UHV) conditions. The specific activity of propane hydrogenolysis shows a slight increase and then decrease with increasing Cu coverages on Ni–Cu/SiO2 bimetallic catalysts, and varies within the 0.6 s−1 to 2.0 s−1 range. On the contrary, many previous studies show a three-to-five order decrease in the specific activity of ethane or propane hydrogenolysis over Ni–Cu bimetallic catalysts. The significant difference was explained by the possible over counting of active Ni sites in the selective hydrogen chemisorptions under atmospheric pressure conditions due to hydrogen spillover from Ni to Cu. New structure–activity relationships for Ni–Cu bimetallic catalysts in propane hydrogenolysis were established based on the present work. Furthermore, possible carbon deposits in this reaction were examined by post reaction Auger electron spectroscopy. read less NOT USED (high confidence) L. A. Merzhievskii, “Deformation models under intense dynamic loading (Review),” Combustion, Explosion, and Shock Waves. 2015. link Times cited: 11 NOT USED (high confidence) L. A. Merzhievskii, “Deformation models under intense dynamic loading (Review),” Combustion, Explosion, and Shock Waves. 2015. link Times cited: 0 NOT USED (high confidence) X. W. Zhou, D. Ward, M. Foster, and J. Zimmerman, “An analytical bond-order potential for the copper–hydrogen binary system,” Journal of Materials Science. 2015. link Times cited: 18 NOT USED (high confidence) D. Shyrokorad and G. V. Kornich, “Evolution of isolated copper clusters under low-energy argon ion bombardment,” Physics of the Solid State. 2014. link Times cited: 6 NOT USED (high confidence) B. Onat and S. Durukanoğlu, “An optimized interatomic potential for Cu–Ni alloys with the embedded-atom method,” Journal of Physics: Condensed Matter. 2014. link Times cited: 86 Abstract: We have developed a semi-empirical and many-body type model … read moreAbstract: We have developed a semi-empirical and many-body type model potential using a modified charge density profile for Cu–Ni alloys based on the embedded-atom method (EAM) formalism with an improved optimization technique. The potential is determined by fitting to experimental and first-principles data for Cu, Ni and Cu–Ni binary compounds, such as lattice constants, cohesive energies, bulk modulus, elastic constants, diatomic bond lengths and bond energies. The generated potentials were tested by computing a variety of properties of pure elements and the alloy of Cu, Ni: the melting points, alloy mixing enthalpy, lattice specific heat, equilibrium lattice structures, vacancy formation and interstitial formation energies, and various diffusion barriers on the (100) and (111) surfaces of Cu and Ni. read less NOT USED (high confidence) D. Belashchenko, “Computer simulation of liquid metals,” Physics—Uspekhi. 2013. link Times cited: 84 Abstract: Methods for and the results of the computer simulation of li… read moreAbstract: Methods for and the results of the computer simulation of liquid metals are reviewed. Two basic methods, classical molecular dynamics with known interparticle potentials and the ab initio method, are considered. Most attention is given to the simulated results obtained using the embedded atom model (EAM). The thermodynamic, structural, and diffusion properties of liquid metal models under normal and extreme (shock) pressure conditions are considered. Liquid-metal simulated results for the Groups I–IV elements, a number of transition metals, and some binary systems (Fe–C, Fe–S) are examined. Possibilities for the simulation to account for the thermal contribution of delocalized electrons to energy and pressure are considered. Solidification features of supercooled metals are also discussed. read less NOT USED (high confidence) G. Rusina and E. Chulkov, “Phonons on the clean metal surfaces and in adsorption structures,” Russian Chemical Reviews. 2013. link Times cited: 15 Abstract: The state-of-the-art studies of the vibrational dynamics of … read moreAbstract: The state-of-the-art studies of the vibrational dynamics of clean metal surfaces and metal surface structures formed upon the sub-monolayer adsorption of the atoms of various elements are considered. A brief historical survey of the milestones of investigations of surface phonons is presented. The results of studies of the atomic structure and vibration characteristics of surfaces with low and high Miller indices and adsorption structures are analyzed. It is demonstrated that vicinal surfaces of FCC metals tend to exhibit specific vibrational modes located on the step and polarized along the step. Irrespective of the type and position of adsorption or the substrate structure, the phonon spectra of sub-monolayer adsorption structures always tend to display two modes for combined translational displacements of adatoms and for coupled vibrations of substrate atoms and adatoms polarized in the direction normal to the surface. The bibliography includes 202 references. read less NOT USED (high confidence) L. Autry and R. Ramprasad, “The migration and formation energies of N-interstitials near [001] Fe surfaces: an ab initio study,” Journal of Materials Science. 2013. link Times cited: 2 NOT USED (high confidence) Q.-L. Yan and X. Qi, “Experimental Study and Modeling of the Combustion Wave of Metalized Solid Rocket Propellants.” 2013. link Times cited: 0 Abstract: The combustion waves of double-base propellants containing r… read moreAbstract: The combustion waves of double-base propellants containing reactive metals such as aluminum (Al), magnesium (Mg), boron (B), nickel (Ni) and Mg-Al mechanical alloy (Mg/Al=3/4) has been experimentally investigated by means of thermal couple method. The heat effect of metals in the condensed phase which might control the burning characteristics of the double-base propellant was systematically investigated and descriptions of the detailed combustion physical model of the metals from solid phase to liquid phase or to gas phase are also included. Moreover, a numerical calculation method for analyzing combustion wave structure of metallized propellants has been designed and the fitting functions for the temperature profiles were obtained by Origin 7.5 software. It is believed that in gas phase there would be multi-stage reaction mechanism and that the reaction mechanism would be identical in condensed phase for different metallized propellants, only the heat release value was different. read less NOT USED (high confidence) H. Kwak, Y. Shin, A. V. van Duin, and A. Vasenkov, “Ab initio based multiscale modeling of alloy surface segregation,” Journal of Physics: Condensed Matter. 2012. link Times cited: 8 Abstract: A fully integrated ab initio based multiscale model for anal… read moreAbstract: A fully integrated ab initio based multiscale model for analysis of segregation at alloy surfaces is presented. Major components of the model include a structure-energy analysis from the first-principles density functional theory (DFT), a Monte Carlo/molecular dynamics (MC/MD) hybrid simulation scheme for atomic transport, and a reactive force field formalism that binds the two. The multiscale model accurately describes the atomic transport processes in a multi-component alloy system at finite temperature, and is capable of providing quantitative predictions for surface compositions. The validity of the model was demonstrated by investigating the temperature-dependent segregation behavior of B2 FeAl binary alloy surfaces with a detailed description of the segregation mechanism. Based on the model’s prediction capabilities, potential extension of the model to the analysis of systems undergoing rapid chemical reactions is discussed. read less NOT USED (high confidence) L. He, R. Wang, C. Yin, S.-J. Peng, and D. Qian, “Magnetization of Nano-Size Subsystem in a Two-Dimensional Ising Square Lattice,” World Journal of Condensed Matter Physics. 2012. link Times cited: 0 Abstract: A two-dimensional Ising square lattice is modeled as a nano-… read moreAbstract: A two-dimensional Ising square lattice is modeled as a nano-size block array to study by Monte Carlo simulation the magnetic thermal stability of nano-structure magnetic media for data storage, thereon in the blocks J1 > 0 is assigned for the interaction of a pair of nearest-neighbor spins, while 0 J0 J1 for that in regions between the blocks and (J0 + J1)/2 for the nearest-neighbor pairs with one in the block and the other one out of but near-most the block. We show that the magnetic thermal stability of the block accrues with the increase of J1 and with the decrease of J1 - J0 for a given J1, but contrarily, the anchoring ability for the initial magnetic orientation in nano-size block trails off as J1 - J0 diminish. This phenomena and size dependence of such anchoring ability are discussed in detail. read less NOT USED (high confidence) C. Henager, F. Gao, S. Hu, G. Lin, E. Bylaska, and N. Zabaras, “Simulating Interface Growth and Defect Generation in CZT – Simulation State of the Art and Known Gaps.” 2012. link Times cited: 1 Abstract: This one-year, study topic project will survey and investiga… read moreAbstract: This one-year, study topic project will survey and investigate the known state-of-the-art of modeling and simulation methods suitable for performing fine-scale, fully 3-D modeling, of the growth of CZT crystals at the melt-solid interface, and correlating physical growth and post-growth conditions with generation and incorporation of defects into the solid CZT crystal. In the course of this study, this project will also identify the critical gaps in our knowledge of modeling and simulation techniques in terms of what would be needed to be developed in order to perform accurate physical simulations of defect generation in melt-grown CZT. The transformational nature of this study will be, for the first time, an investigation of modeling and simulation methods for describing microstructural evolution during crystal growth and the identification of the critical gaps in our knowledge of such methods, which is recognized as having tremendous scientific impacts for future model developments in a wide variety of materials science areas. read less NOT USED (high confidence) J. Rickman, T. Delph, E. Webb, and R. Fagan, “A numerical coarse-grained description of a binary alloy.,” The Journal of chemical physics. 2012. link Times cited: 3 Abstract: We employ Monte Carlo simulation in the semi-grand canonical… read moreAbstract: We employ Monte Carlo simulation in the semi-grand canonical ensemble to obtain the coarse-grained free energy corresponding to an embedded-atom method description of a binary alloy. In particular, the Ginzburg-Landau free energy for a Cu-Ni alloy was determined from a tabulated histogram of the joint probability density of composition, energy, and volume. Using histogram reweighting techniques, the free energy is extrapolated to a range of points in parameter space from a small number of simulations. The results are interpreted by comparing the free energy with that corresponding to a regular solution model of an alloy. In addition, we obtain expressions for thermodynamic quantities in terms of the joint cumulants of the probability density at a given temperature and chemical potential difference. These expressions may then be likewise extrapolated to obtain the dependence of the composition on the temperature and the chemical potential difference over a wide range of parameter space. read less NOT USED (high confidence) D. Belashchenko, “Electron contribution to energy of alkali metals in the scheme of an embedded atom model,” High Temperature. 2012. link Times cited: 13 NOT USED (high confidence) D. Belashchenko, “Computer simulation of the properties of liquid metals: Gallium, lead, and bismuth,” Russian Journal of Physical Chemistry A. 2012. link Times cited: 22 NOT USED (high confidence) D. Belashchenko, “Computer simulation of liquid zinc,” High Temperature. 2012. link Times cited: 9 NOT USED (high confidence) D. Cheng, I. Atanasov, and M. Hou, “Influence of the environment on equilibrium properties of Au-Pd clusters,” The European Physical Journal D. 2011. link Times cited: 21 NOT USED (high confidence) D. Belashchenko, “Optimal algorithm for constructing the embedded atom method potential for liquid metals,” Inorganic Materials. 2011. link Times cited: 6 NOT USED (high confidence) X.-J. Yuan, N. Chen, J. Shen, and W. Hu, “Embedded-atom-method interatomic potentials from lattice inversion,” Journal of Physics: Condensed Matter. 2010. link Times cited: 26 Abstract: The present work develops a physically reliable procedure fo… read moreAbstract: The present work develops a physically reliable procedure for building the embedded-atom-method (EAM) interatomic potentials for the metals with fcc, bcc and hcp structures. This is mainly based on Chen–Möbius lattice inversion (Chen et al 1997 Phys. Rev. E 55 R5) and first-principles calculations. Following Baskes (Baskes et al 2007 Phys. Rev. B 75 094113), this new version of the EAM eliminates all of the prior arbitrary choices in the determination of the atomic electron density and pair potential functions. Parameterizing the universal form deduced from the calculations within the density-functional scheme for homogeneous electron gas as the embedding function, the new-type EAM potentials for Cu, Fe and Ti metals have successfully been constructed by considering interatomic interactions up to the fifth neighbor, the third neighbor and the seventh neighbor, respectively. The predictions of elastic constants, structural energy difference, vacancy formation energy and migration energy, activation energy of vacancy diffusion, latent heat of melting and relative volume change on melting all satisfactorily agree with the experimental results available or first-principles calculations. The predicted surface energies for low-index crystal faces and the melting point are in agreement with the experimental data to the same extent as those calculated by other EAM-type potentials such as the FBD-EAM, 2NN MEAM and MS-EAM. In addition, the order among the predicted low-index surface energies is also consistent with the experimental information. read less NOT USED (high confidence) T. Frolov and Y. Mishin, “Solid-liquid interface free energy in binary systems: theory and atomistic calculations for the (110) Cu-Ag interface.,” The Journal of chemical physics. 2009. link Times cited: 46 Abstract: We analyze thermodynamics of solid-liquid interfaces in bina… read moreAbstract: We analyze thermodynamics of solid-liquid interfaces in binary systems when the solid is in a nonhydrostatic state of stress. The difficulty lies in the fact that chemical potential of at least one of the chemical components in a nonhydrostatic solid is an undefined quantity. We show, nevertheless, that the interface free energy gamma can be defined as excess of an appropriate thermodynamic potential that depends on the chemical potentials in the liquid phase. We derive different forms of the adsorption equation for solid-liquid interfaces, with differential coefficients representing excesses of extensive properties. This leads, in particular, to the formulation of interface stress tau(ij) as an appropriate excess over nonhydrostatic bulk stresses. The interface stress is not unique unless the solid is in a hydrostatic state of stress. We also derive Gibbs-Helmholtz type equations that can be applied for thermodynamic integration of gamma. All thermodynamic relations derived here are presented in forms suitable for atomistic simulations. In particular, the excess quantities can be computed without constructing interface profiles. As an application, we perform semigrand canonical Monte Carlo simulations of the (110) solid-liquid interface in the Cu-Ag system. We show that gamma computed by thermodynamic integration along a coexistence path decreases with increasing composition difference between the phases. At the same time, tau(ij) remains negative (i.e., the interface is in a state of compression), drastically increases in magnitude, and becomes highly anisotropic. Some of the interface excess properties are computed by different methods and demonstrate accurate agreement with each other, confirming the correctness of our analysis. read less NOT USED (high confidence) F. Cui-Ju, X. Yong-hong, Z. Xiao-yan, and Z. Xiao-chun, “Structures, stabilities and magnetic moment of small copper-nickel clusters,” Chinese Physics B. 2009. link Times cited: 5 Abstract: This paper obtains the lowest-energy geometric structures an… read moreAbstract: This paper obtains the lowest-energy geometric structures and the electronic and magnetic properties of small CuNiN clusters by using all-electron density functional theory. The calculated results reveal that the Cu atom prefers to occupy the apical site when N ≤ 9 and for the clusters with N = 10, the Cu atom starts to encapsulate in the cage. The CuNi7 and CuNi9 are magic clusters. The magnetism correlates closely with the symmetry of the clusters. For these clusters, the charge tends to transfer from the nickel atoms to the copper atoms. It finds that the doping of Cu atom decreases the stability of pure NiN clusters. read less NOT USED (high confidence) A. Evteev, E. Levchenko, I. Belova, and G. Murch, “Interdiffusion and surface-sandwich ordering in initial Ni-core-Pd-shell nanoparticle.,” Physical chemistry chemical physics : PCCP. 2009. link Times cited: 19 Abstract: Using molecular dynamics simulation ( approximately 1 mus) i… read moreAbstract: Using molecular dynamics simulation ( approximately 1 mus) in combination with the embedded atom method we have investigated interdiffusion and structural transformations at 1000 K in an initial core-shell nanoparticle (diameter approximately 4.5 nm). This starting particle has the f.c.c. structure in which a core of Ni atoms ( approximately 34%) is surrounded by a shell of Pd atoms ( approximately 66%). It is found that in such nanoparticles reactive diffusion accompanying nucleation and growth of a Pd(2)Ni ordering surface-sandwich structure takes place. In this structure, the Ni atoms mostly accumulate in a layer just below the surface and, at the same time, are located in the centres of interpenetrating icosahedra to generate a subsurface shell as a Kagomé net. Meanwhile, the Pd atoms occupy the vertices of the icosahedra and cover this Ni layer from the inside and outside as well as being located in the core of the nanoparticle forming (according to the alloy composition) a Pd-rich solid solution with the remaining Ni atoms. The total atomic fraction involved in building up the surface-sandwich shell of the nanoparticle in the form of the Ni Kagomé net layer covered on both side by Pd atoms is estimated at approximately 70%. These findings open up a range of opportunities for the experimental synthesis and study of new kinds of Pd-Ni nanostructures exhibiting Pd(2)Ni surface-sandwich ordering along with properties that may differ significantly from the corresponding bulk Pd-Ni alloys. Some of these opportunities are discussed. read less NOT USED (high confidence) D. Zahn, F. Haarmann, and Y. Grin, “Atomistic Simulation Study of Cu0.327Ni0.673 Alloys: from Solid Solution to Phase Segregation,” Zeitschrift für anorganische und allgemeine Chemie. 2008. link Times cited: 2 Abstract: We present a combined Monte-Carlo/molecular dynamics study o… read moreAbstract: We present a combined Monte-Carlo/molecular dynamics study of a Cu0.327Ni0.673 alloy system. On the basis of nearest-neighbor coordination number analyses atomic clustering and phase segregation is explored. Along this line, free energy profiles are calculated and separated into entropic and energetic contributions. The competition of both terms was found in accordance to the experimental phase diagrams (phase separation of the solid solution below about 600 Kelvin). Two independent simulation runs were performed. At 1000 Kelvin the observed configurations correspond to solid solutions exhibiting a weak tendency to cluster atoms of identical species. At room temperature the energetic favoring of atomic separation is clearly dominant and leads to the formation of Ni-rich and Cu-rich domains. The latter are separated by interfacial regions whose width ranges from 0.5 to 1 nanometers. read less NOT USED (high confidence) J. R. Djuansjah, K. Yashiro, and Y. Tomita, “Computational Study on Misfit Dislocation in Ni-Based Superalloys by Quasicontinuum Method,” Materials Transactions. 2008. link Times cited: 4 Abstract: Misfit dislocation at the y/y' interface of Ni-based su… read moreAbstract: Misfit dislocation at the y/y' interface of Ni-based superalloys is investigated using the quasicontinuum simulation. In order to imitate the y' phases, nickel embedding function is modified by changing the lattice parameter, bulk modulus and cohesive energy simultaneously. Negative and positive misfits with different magnitudes are set in the simulations. Atomic structure at the interface, spatial distance and strain energy density at the core dislocation are investigated. Shear simulation is also conducted for a flat interface of y/y' laminates, while the dislocation propagation and it's interaction with interface are analyzed. read less NOT USED (high confidence) D. Cheng, W. Wang, and Shiping Huang, and D. Cao, “Atomistic Modeling of Multishell Onion-Ring Bimetallic Nanowires and Clusters,” Journal of Physical Chemistry C. 2008. link Times cited: 23 Abstract: We predict by using atomistic simulations that there exists … read moreAbstract: We predict by using atomistic simulations that there exists a new kind of multishell onion-ring structures of bimetallic nanowires and clusters for three systems (A/B = Pd/Pt, Ag/Au, and Ag/Pd). In the structures of multishell onion-ring bimetallic nanowires and clusters, A atoms and B atoms occupy alternately the layers of the nanowires and clusters, thus forming the onion-ring morphology. The simulation results show that the multishell onion-ring structures can be found for the bimetallic nanowires and clusters at 100, 300, and 500 K. In summary, this investigation suggests a new possible morphology for the bimetallic systems at the nanoscale level, and the morphology can be tailored by controlling composition and atomic ordering of two metals. It is expected that the multishell onion-ring structure for bimetallic nanowires and clusters may provide potential applications for the design of catalytic and optical materials. read less NOT USED (high confidence) D. Shi, L. He, L. Kong, H. Lin, and L. Hong, “Superheating of Ag nanowires studied by molecular dynamics simulations,” Modelling and Simulation in Materials Science and Engineering. 2008. link Times cited: 9 Abstract: The melting process of Ag nanowires was studied by molecular… read moreAbstract: The melting process of Ag nanowires was studied by molecular dynamics (MD) simulations at the atomic level. It is indicated that the Ag nanowires with Ni coating can be superheated depending on their radius and size. Also, in this paper the mechanism of superheating was analyzed and ascribed to the epitaxial Ag/Ni interface suppressing the nucleation and growth of melt. For the analysis, a thermodynamic model was constructed to describe the superheating mechanism of the Ni-coated Ag nanowires by considering the Ag/Ni interface free energy. We showed that the nucleation and growth of the Ag melt phase are both suppressed by the low energy Ag/Ni interfaces in Ni-coated Ag wires and the suppression of melt growth is crucial and plays a major role in the process of melting. The thermodynamic analysis gave a quantitative relation of superheating with the Ag wire radius and the contact angle of melting. The superheating decreased with Ag wire radius and also depended on the Ag/Ni interfacial condition. The results of the thermodynamic model were consistent with those of the MD simulations. read less NOT USED (high confidence) J.-min Zhang, B. Wang, and K. Xu, “Surface segregation of the metal impurity to the (100) surface of fcc metals,” Pramana. 2007. link Times cited: 5 NOT USED (high confidence) D. Cheng, X. Liu, D. Cao, W. Wang, and S. Huang, “Surface segregation of Ag–Cu–Au trimetallic clusters,” Nanotechnology. 2007. link Times cited: 35 Abstract: Segregation phenomena of Ag–Cu–Au trimetallic clusters with … read moreAbstract: Segregation phenomena of Ag–Cu–Au trimetallic clusters with icosahedral structure are investigated by using a Monte Carlo method based on the second-moment approximation of the tight-binding (TB-SMA) potentials. We predict that the Ag atoms segregate to the surface of the Ag–Cu–Au trimetallic icosahedral clusters. The Ag concentrations in the surface layer of the clusters are about 11–29 at.% higher than the overall Ag concentration in all the cases studied. The simulation results also indicate that the Au atoms are mainly distributed in the middle shell and the Cu atoms are located in the center for the 147-, 309-, 561- and 923-atom clusters at 300 K. The segregation phenomena of the Ag, Au and Cu atoms in the Ag–Cu–Au trimetallic clusters are mainly due to the different surface energies of the Ag, Au and Cu atoms. It is found that the size and composition have little effect on the segregation phenomena of Ag, Au and Cu atoms in the Ag–Cu–Au trimetallic cluster. read less NOT USED (high confidence) D. Cheng, W. Wang, and S. Huang, “Core–shell-structured bimetallic clusters and nanowires,” Journal of Physics: Condensed Matter. 2007. link Times cited: 10 Abstract: We report the structures of Ag–Cu and Ag–Ni bimetallic clust… read moreAbstract: We report the structures of Ag–Cu and Ag–Ni bimetallic clusters and nanowires (NWs), which are well known as effective Ag-based catalysts, by using an effective semi-grand-canonical ensemble Monte Carlo method. The metal–metal interactions are modeled by the second-moment approximation of the tight-binding potentials. The simulation results show that the Ag–Cu and Ag–Ni bimetallic nanomaterials, including clusters and NWs, possess core–shell structures at different compositions, in which the Ag atoms lie on the surface, while the Cu or Ni atoms occupy the cores of the clusters and NWs. It is found that the pentagonal multi-shell-type structure can be transformed into cylindrical multi-shell-type structures for Ag–Cu and Ag–Ni bimetallic NWs at 100, 300, and 500 K. On the other hand, with the increase of Ag mole fraction in the Ag–Cu and Ag–Ni bimetallic clusters, the Ag atoms occupy the surface shell first, then the interior shell, and finally the central sites of the clusters. It is also found that the initial shape, composition, and temperature have little effect on the core–shell structures of the bimetallic clusters and NWs. The formation of core–shell Ag–Cu and Ag–Ni bimetallic clusters and NWs is due to the fact that a single Ag impurity is favorable to be situated in the core of the Cu or Ni clusters and NWs. read less NOT USED (high confidence) C. N. Borca et al., “Epitaxial growth and surface properties of half-metal NiMnSb films,” Journal of Physics: Condensed Matter. 2007. link Times cited: 12 Abstract: We present, herein, an extended study of the half-Heusler al… read moreAbstract: We present, herein, an extended study of the half-Heusler alloy NiMnSb, starting with the deposition technique, continuing with the basic structural and magnetic properties of the thin films, and finishing with the electronic and compositional properties of their surfaces. The experimental methods we apply combine magnetization and magnetoresistivity measurements, atomic force microscopy, ferromagnetic resonance, x-ray and neutron diffraction, low energy electron diffraction, angle resolved x-ray photoemission, extended x-ray absorption fine structure spectroscopy, soft x-ray magnetic circular dichroism and spin polarized inverse photoemission spectroscopy. We find that stoichiometric surfaces exhibit close to 100% spin polarization at the centre of the surface Brillouin zone at the Fermi edge at ambient temperatures. There is strong evidence for a moment reordering transition at around 80 K which marks the crossover from a high polarization state (T<80 K) to a more representative metallic ferromagnetic state (T>80 K). The results from the different experimental techniques are successively reviewed, with special emphasis on the interplay between composition and electronic structure of the NiMnSb film surfaces. Surface segregation, consistent with a difference in free enthalpy between the surface and the bulk, is induced by annealing treatments. This surface segregation greatly reduces the surface polarization. read less NOT USED (high confidence) F. Ma and K. Xu, “Size-dependent structural phase transition of face-centered-cubic metal nanowires,” Journal of Materials Research. 2007. link Times cited: 5 Abstract: Taking Au as an example, we have investigated the epitaxial … read moreAbstract: Taking Au as an example, we have investigated the epitaxial bain paths of 〈001〉 oriented face-centered-cubic metal nanowires. It demonstrates that there are one stable and one metastable phase, having the lattice constant ratio c/a of about 0.6 and 1.0, respectively. Even without any external stimuli, the surface-tension-induced intrinsic stress in the interior may drive the nanowires to phase transform spontaneously for surface-energy minimization. However, this structural transition depends on the feature sizes of the nanowires. Specifically, only when the cross-section areas are reduced to 4.147 nm^2 or so can the surface energy and the intrinsic stress satisfy the thermodynamic and kinetic conditions simultaneously. read less NOT USED (high confidence) G. Adebayo and B. C. Anusionwu, “Dynamical properties of Ag-Cu binary alloy from molecular dynamics
simulation,” The European Physical Journal B - Condensed Matter and Complex Systems. 2006. link Times cited: 2 NOT USED (high confidence) K. Yuge, A. Seko, A. Kuwabara, F. Oba, and I. Tanaka, “First-principles study of bulk ordering and surface segregation in Pt-Rh binary alloys,” Physical Review B. 2006. link Times cited: 56 Abstract: The cluster expansion technique in conjunction with first-pr… read moreAbstract: The cluster expansion technique in conjunction with first-principles calculations has been applied in Monte Carlo simulations to derive the configurational thermodynamics of the bulk and (111) surface of Pt-Rh alloys. Lattice-dynamics calculations reveal that the vibrational contribution to Pt-Rh bulk phase stability is fairly negligible. Calculated short-range-order parameter, ground state, and ordering transition temperature ${T}_{c}$ of bulk ${\mathrm{Pt}}_{50}{\mathrm{Rh}}_{50}$ are in satisfactory agreement with experimental values in the literature. Calculated composition profiles of the (111) surface at $T=1373\phantom{\rule{0.3em}{0ex}}\mathrm{K}$ show the enrichment of Pt at the top layer and Pt depleted at the second layer for the entire composition, which is in agreement with experimental observations. At low temperatures, a significant difference is found in the temperature dependence of the layer composition profile between ${\mathrm{Pt}}_{25}{\mathrm{Rh}}_{75}$ and ${\mathrm{Pt}}_{50}{\mathrm{Rh}}_{50}$. While Pt composition of the ${\mathrm{Pt}}_{25}{\mathrm{Rh}}_{75}$ subsurface shows positive temperature dependence, that of ${\mathrm{Pt}}_{50}{\mathrm{Rh}}_{50}$ has a minimum at $T\ensuremath{\sim}300\phantom{\rule{0.3em}{0ex}}\mathrm{K}$. The former can be qualitatively interpreted by taking account of the on-site energy only. The latter is due to the occurrence of sublayer-confined phase transition from $(\sqrt{3}\ifmmode\times\else\texttimes\fi{}\sqrt{3})R30\ifmmode^\circ\else\textdegree\fi{}$ order to disorder alloys. read less NOT USED (high confidence) E. Yildirim and Z. B. Guvenc, “Differences in melting behaviours of disordered and symmetric clusters: AuN(N = 54–56),” Modelling and Simulation in Materials Science and Engineering. 2006. link Times cited: 15 Abstract: We have investigated the melting behaviours of disordered an… read moreAbstract: We have investigated the melting behaviours of disordered and symmetric gold clusters (AuN, N = 54–56) by means of molecular dynamics simulations. We have found that there is no single isolated lowest energy structure for this size of Au clusters. Instead there are many nearly degenerate disordered low lying structures. The melting behaviours of these disordered structures showed that the melting occurs as a gradual process in which initially, behaviours of the surface and the inner atoms are quite different from each other, and they do not mix until the beginning of the melting. On the other hand, the symmetric forms of the AuN (N = 54–56) present different melting behaviours from those of the corresponding disordered structures. Their melting occurs suddenly, i.e. over a very short temperature interval. During the heating of these symmetric forms no phase changes occur until the melting temperature at which melting occurs as a collective motion of all the atoms in the cluster. On the other hand, the phase changes in the disordered structures take place as a result of both collective motions of all the atoms in the cluster, and as local displacements of the atoms. read less NOT USED (high confidence) D. Belashchenko, “Embedded atom model for liquid metals: Liquid iron,” Russian Journal of Physical Chemistry. 2006. link Times cited: 21 NOT USED (high confidence) D. Cheng, S. Huang, and W. Wang, “The structure of 55-atom Cu–Au bimetallic clusters: Monte Carlo study,” The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics. 2006. link Times cited: 35 NOT USED (high confidence) D. Belashchenko and O. I. Ostrovskii, “The embedded atom model for liquid metals: Liquid gallium and bismuth,” Russian Journal of Physical Chemistry. 2006. link Times cited: 23 NOT USED (high confidence) C. Battaile and J. Hoyt, “Modeling the effects of impurities on microstructure formation in nanocrystalline nickel thin films,” JOM. 2005. link Times cited: 3 NOT USED (high confidence) X. W. Zhou, R. Johnson, and H. Wadley, “Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers,” Physical Review B. 2004. link Times cited: 936 Abstract: Recent molecular dynamics simulations of the growth of $[{\m… read moreAbstract: Recent molecular dynamics simulations of the growth of $[{\mathrm{Ni}}_{0.8}{\mathrm{Fe}}_{0.2}/\mathrm{Au}]$ multilayers have revealed the formation of misfit-strain-reducing dislocation structures very similar to those observed experimentally. Here we report similar simulations showing the formation of edge dislocations near the interfaces of vapor-deposited (111) [NiFe/CoFe/Cu] multilayers. Unlike misfit dislocations that accommodate lattice mismatch, the dislocation structures observed here increase the mismatch strain energy. Stop-action observations of the dynamically evolving atomic structures indicate that during deposition on the (111) surface of a fcc lattice, adatoms may occupy either fcc sites or hcp sites. This results in the random formation of fcc and hcp domains, with dislocations at the domain boundaries. These dislocations enable atoms to undergo a shift from fcc to hcp sites, or vice versa. These shifts lead to missing atoms, and therefore a later deposited layer can have missing planes compared to a previously deposited layer. This dislocation formation mechanism can create tensile stress in fcc films. The probability that such dislocations are formed was found to quickly diminish under energetic deposition conditions. read less NOT USED (high confidence) G. Wang, M. A. V. Hove, P. N. Ross, and M. Baskes, “Monte Carlo simulations of segregation in Pt-Ni catalyst nanoparticles.,” The Journal of chemical physics. 2004. link Times cited: 128 Abstract: We have investigated the segregation of Pt atoms in the surf… read moreAbstract: We have investigated the segregation of Pt atoms in the surfaces of Pt-Ni nanoparticles, using modified embedded atom method potentials and the Monte Carlo method. The nanoparticles are constructed with disordered fcc configurations at two fixed overall concentrations (50 at. % Pt and 75 at. % Pt). We use octahedral and cubo-octahedral nanoparticles terminated by {111} and {100} facets to examine the extent of the Pt segregation to the nanoparticle surfaces at T=600 K. The model particles contain between 586 and 4033 atoms (particle size ranging from 2.5 to 5 nm). Our results imply that a complete {100}-facet reconstruction could make the cubo-octahendral Pt-Ni nanoparticles most energetically favorable. We predict that at 600 K due to segregation the equilibrium cubo-octahedral Pt50Ni50 nanoparticles with fewer than 1289 atoms and Pt75Ni25 nanoparticles with fewer than 4033 atoms would achieve a surface-sandwich structure, in which the Pt atoms are enriched in the outermost and third atomic shells while the Ni atoms are enriched in the second atomic shell. We also find that, due to an order-disorder transition, the Pt50Ni50 cubo-octahedral nanoparticles containing more than 2406 atoms would form a core-shell structure with a Pt-enriched surface and a Pt-deficient homogenous core. read less NOT USED (high confidence) T. Hoof and M. Hou, “Atomic scale models of \mathsfCo-Ag mixed nanoclusters at thermodynamic equilibrium,” The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics. 2004. link Times cited: 17 NOT USED (high confidence) X. W. Zhou and H. Wadley, “Misfit dislocations in gold/Permalloy multilayers,” Philosophical Magazine. 2004. link Times cited: 16 Abstract: Several groups have reported the misfit dislocation structur… read moreAbstract: Several groups have reported the misfit dislocation structures in Au/Ni0.8Fe0.2 multilayers where the lattice parameter misfit is very large. To explore the factors controlling such structures, molecular dynamics simulations have been used to simulate the vapour-phase growth of (111)-oriented Au/Ni0.8Fe0.2 multilayers. The simulations revealed the formation of misfit dislocations at both the gold-on-Ni0.8Fe0.2 and the Ni0.8Fe0.2-on-gold interfaces. The dislocation configuration and density were found to be in good agreement with previously reported high-resolution transmission electron microscopy observations. Additional atomic-scale simulations of a model nickel–gold system indicated that dislocations are nucleated as the first nickel layer is deposited on gold. These dislocations have an (a/6)⟨112⟩ Burgers vector, typical of a Shockley partial dislocation. Each dislocation creates an extra {220} plane in the smaller lattice parameter nickel layer. These misfit-type dislocations effectively relieve misfit strain. The results also indicated that the dislocation structure is insensitive to the energy of the depositing atoms. Manipulation of the deposition processes is therefore unlikely to reduce this component of the defect population. read less NOT USED (high confidence) J. Hoyt, M. Asta, and A. Karma, “Atomistic and continuum modeling of dendritic solidification,” Materials Science & Engineering R-reports. 2003. link Times cited: 332 NOT USED (high confidence) S. Han, L. Zepeda-Ruiz, G. Ackland, R. Car, and D. Srolovitz, “Interatomic potential for vanadium suitable for radiation damage simulations,” Journal of Applied Physics. 2003. link Times cited: 69 Abstract: The ability to predict the behavior of point defects in meta… read moreAbstract: The ability to predict the behavior of point defects in metals, particularly interstitial defects, is central to accurate modeling of the microstructural evolution in environments with high radiation fluxes. Existing interatomic potentials of embedded atom method type predict disparate stable interstitial defect configurations in vanadium. This is not surprising since accurate first-principles interstitial data were not available when these potentials were fitted. In order to provide the input information required to fit a vanadium potential appropriate for radiation damage studies, we perform a series of first-principles calculations on six different interstitial geometries and vacancies. These calculations identify the 〈111〉 dumbbell as the most stable interstitial with a formation energy of approximately 3.1 eV, at variance with predictions based upon existing potentials. Our potential is of Finnis–Sinclair type and is fitted exactly to the experimental equilibrium lattice parameter, cohesive energy, e... read less NOT USED (high confidence) J. Hoyt, J. W. Garvin, E. B. Webb, and M. Asta, “An embedded atom method interatomic potential for the Cu–Pb system,” Modelling and Simulation in Materials Science and Engineering. 2003. link Times cited: 57 Abstract: A simple procedure is used to formulate a Cu–Pb pair interac… read moreAbstract: A simple procedure is used to formulate a Cu–Pb pair interaction function within the embedded atom (EAM) method framework. Embedding, density and pair functions for pure Cu and pure Pb are taken from previously published EAM studies. Optimization of the Cu–Pb potential was achieved by comparing with experiment the computed heats of mixing for Cu–Pb liquid alloys and the equilibrium phase diagram, the latter being determined via a thermodynamic integration technique. The topology of the temperature-composition phase diagram computed with this EAM potential is consistent with experiment and features a liquid–liquid miscibility gap, low solubility of Pb in solid Cu and a monotectic reaction at approximately 1012 K. read less NOT USED (high confidence) L. V. Poyurovskii, A. Ruban, I. Abrikosov, Y. Vekilov, and B. Johansson, “Application of the Monte Carlo method to the problem of surface segregation simulation,” Journal of Experimental and Theoretical Physics Letters. 2001. link Times cited: 10 NOT USED (high confidence) S. Foiles and J. Hoyt, “Computer Simulation of Bubble Growth in Metals Due to He.” 2001. link Times cited: 18 Abstract: Atomistic simulations of the growth of helium bubbles in met… read moreAbstract: Atomistic simulations of the growth of helium bubbles in metals are performed. The metal is represented by embedded atom method potentials for palladium. The helium bubbles are treated via an expanding repulsive spherical potential within the metal lattice. The simulations predict bubble pressures that decrease monotonically with increasing helium to metal ratios. The swelling of the material associated with the bubble growth is also computed. It is found that the rate of swelling increases with increasing helium to metal ratio consistent with experimental observations on the swelling of metal tritides. Finally, the detailed defect structure due to the bubble growth was investigated. Dislocation networks are observed to form that connect the bubbles. Unlike early model assumptions, prismatic loops between the bubbles are not retained. These predictions are compared to available experimental evidence. read less NOT USED (high confidence) E. Zhurkin and M. Hou, “Structural and thermodynamic properties of elemental and bimetallic nanoclusters: an atomic scale study,” Journal of Physics: Condensed Matter. 2000. link Times cited: 61 Abstract: Structural and thermodynamic properties of elemental and bim… read moreAbstract: Structural and thermodynamic properties of elemental and bimetallic nanoclusters are studied at the atomic scale. The modelling is achieved by means of molecular dynamics (MD) and Metropolis Monte Carlo (MC) sampling in the so-called transmutational ensemble. The cohesion model used is based on the second moment approximation of the tight binding model. Copper elemental and NixAl1-x binary alloy clusters are selected as case studies. Particles containing less than n = 201 atoms are predicted to be structureless, except when elemental, formed by n = 13, 55, 135 and 147 atoms. These so-called magic numbers allow icosahedral geometry. Binding energies are not found to be significantly dependent on morphology, suggesting the coexistence of several isomers. As far as NixAl1-x clusters are concerned, phase stability is systematically studied as a function of x, ranging from 0 to 1 and discussed with reference to the bulk ordered alloy. Except in one special case, and in contrast to elemental clusters, no stable phase at all is found in the smallest clusters (n < 201) as they are structureless. In the larger ones, consistently with a recent study with another cohesion model (Campillo J M, Ramos de Dibiaggi S and Caro A 1999 J. Mater. Res. 14 2849), a partition shows up between a core where the bulk stable L12 and B2 phases are retrieved and a mantle which may be subjected to aluminium segregation. In the range of cluster sizes considered (n = 13-10 000), the results suggest that, because of the easy surface segregation, the martensitic metastable phase occurring in bulk Ni-Al systems does not take place in free clusters. The segregation efficiency is found to decrease with increasing cluster size while the relative mantle thickness is size independent. This may be the reason why the martensitic phase only occurs in systems larger than currently investigated. read less NOT USED (high confidence) X. W. Zhou and H. Wadley, “The low energy ion assisted control of interfacial structure: Ion incident energy effects,” Journal of Applied Physics. 2000. link Times cited: 25 Abstract: The properties of multilayered materials are often dependent… read moreAbstract: The properties of multilayered materials are often dependent upon their interfacial structure. For low temperature deposition processes where the structure is kinetically controlled, the interfacial roughness and the extent of interlayer mixing are primarily controlled by the adatom energy used in the deposition. Inert gas ion assistance during the growth process also enables manipulation of the interfacial roughness and intermixing. To explore inert gas ion assistance, a molecular dynamics approach has been used to investigate the role of ion energy and ion species upon the flattening of various surfaces formed during the growth of the Ni/Cu/Ni multilayers. The results indicated that ion energies in the 1–4 eV range could flatten the “rough” copper islands on either copper or nickel crystals. To flatten the rough nickel islands on copper or nickel crystals, higher ion energies in the 9–15 eV range would have to be used. Significant mixing between nickel island atoms and the underlying copper crystal atom... read less NOT USED (high confidence) M. Polak and L. Rubinovich, “The interplay of surface segregation and atomic order in alloys,” Surface Science Reports. 2000. link Times cited: 128 NOT USED (high confidence) M. M. Ali, “A short range many-body potential for modelling bcc metals,” Pramana. 1999. link Times cited: 4 NOT USED (high confidence) G. Bozzolo, J. Ferrante, R. Noebe, B. Good, F. Honecy, and P. Abel, “Surface segregation in multicomponent systems: Modeling of surface alloys and alloy surfaces,” Computational Materials Science. 1999. link Times cited: 66 NOT USED (high confidence) X. W. Zhou and H. Wadley, “Atomistic simulations of the vapor deposition of Ni/Cu/Ni multilayers: The effects of adatom incident energy,” Journal of Applied Physics. 1998. link Times cited: 117 Abstract: Vapor deposited multilayers consisting of a low electrical r… read moreAbstract: Vapor deposited multilayers consisting of a low electrical resistivity conductor sandwiched between ferromagnetic metals such as cobalt or nickel-iron alloys sometimes exhibit giant magnetoresistance (GMR). The GMR properties of these films are a sensitive function of structure and defects in the films and therefore depend upon the processing conditions used for their synthesis. A three-dimensional molecular dynamics method has been developed to simulate the [111] growth of model Ni/Cu/Ni multilayers and was used to investigate the role of vapor atom impact energy upon the film structure and defects. High incident atom energies were found to lower interfacial roughness but promoted intermixing by an atomic exchange mechanism. Low incident energies reduced intermixing, but resulted in films with rough, defective interfaces. The simulations identified an intermediate incident energy between 1 and 2 eV that resulted in both low roughness and intermixing, and an anticipated large GMR effect. The simulation me... read less NOT USED (high confidence) S. S. Pohlong and P. N. Ram, “Analytic embedded atom method potentials for face-centered cubic metals,” Journal of Materials Research. 1998. link Times cited: 15 Abstract: The universal form of embedding function suggested by Banerj… read moreAbstract: The universal form of embedding function suggested by Banerjea and Smith together with a pair-potential of the Morse form are used to obtain embedded atom method (EAM) potentials for fcc metals: Cu, Ag, Au, Ni, Pd, and Pt. The potential parameters are determined by fitting to the Cauchy pressure ( C _12 − C _44)/2, shear constant G _V = ( C _11 − C _12 + 3 C _44)/5, and C _44, the cohesive energy and the vacancy formation energy. The obtained parameters are utilized to calculate the unrelaxed divacancy binding energy and the unrelaxed surface energies of three low-index planes. The calculated quantities are in reasonable agreement with the experimental values except perhaps the divacancy energy in a few cases. In a further application, lattice dynamics of these metals are discussed using the present EAM potentials. On comparison with experimental phonons, the agreement is good for Cu, Ag, and Ni, while in the other three metals, Au, Pd, and Pt, the agreement is not so good. The phonon spectra are in reasonable agreement with the earlier calculations. The frequency spectrum and the mean square displacement of an atom in Cu are in agreement with the experiment and other calculated results. read less NOT USED (high confidence) M. Hagen and M. Finnis, “Point defects and chemical potentials in ordered alloys,” Philosophical Magazine. 1998. link Times cited: 78 Abstract: We discuss the thermodynamics of point defects in an ordered… read moreAbstract: We discuss the thermodynamics of point defects in an ordered A m B n alloy for small deviations from the stoichiometric composition. The concentrations of the two kinds of antisite and vacancy are function of three basic energies of formation and of the stoichiometry. We derive general formulae for them which can be solved numerically. Analytic formulae for the chemical potentials are derived in terms of the point-defect concentrations. Simple analytic formulae are derived for the concentrations which are valid when the constitutional defects (which dominate at low temperatures) continue to dominate the thermally excited defects of the same type at higher temperatures. The energies entering these formulae are defined in a general way, suitable for ab initio or semiempirical methods of calculation. We illustrate the results with calculations for NiAl using three different central N-body potentials. A significant effect is due to the temperature dependence of the formation energies. read less NOT USED (high confidence) R. Fonda, M. Yan, and D. Luzzi, “A study of grain-boundary structure in non-stoichiometric NiAl by atomistic simulation and electron microscopy,” Philosophical Magazine. 1997. link Times cited: 3 Abstract: The atomic structure of a Σ =5,(310)[001] grain boundary in … read moreAbstract: The atomic structure of a Σ =5,(310)[001] grain boundary in NiAl has been determined by a synergistic approach using high-resolution electron microscopy (HREM) and atomistic structure calculations. The effect and distribution of point defects at the grain boundary were determined using molecular statics calculations employing N-body empirical potentials to calculate the relaxed grain-boundary structures and energies resulting from various initial structures and stoichiometries. Monte Carlo calculations confirm the stability of the lowest-energy structure, which contains Ni antisite defects adjacent to the grain-boundary plane. Multislice image simulations of this structure are in good agreement with the experimental HREM image. This is the first combined application of experimental and theoretical structure determinations to an intermetallic grain boundary. read less NOT USED (high confidence) M. Azzaoui and M. Hou, “Temperature dependencies of the relaxation, order and segregation at a tilt grain boundary in,” Journal of Physics: Condensed Matter. 1996. link Times cited: 2 Abstract: The thermal dependence of the relaxation, order and segregat… read moreAbstract: The thermal dependence of the relaxation, order and segregation in the vicinity of a tilt grain boundary in the binary alloy is investigated by means of computer simulation with an empirical N-body potential. Energy minimization is performed in order to estimate the particularly strong relaxation effects in the vicinity of the boundary plane at 0 K. Monte Carlo simulations are carried out for constant chemical potential, number of particles, volume and temperature in order to study the thermal properties of the system. Detail is provided plane by plane, parallel to the boundary, which characterizes the temperature dependencies of the order, segregation, sublattice occupancy and relaxation. The vicinity of the boundary remains strongly affected by atomic relaxation and segregation at all temperatures, although no simple relation between relaxation and segregation is found. The evolution of long-range order and sublattice occupancy are strikingly different in the close vicinity of the boundary plane to those in the bulk. The boundary plane is fully disordered at all temperatures between and , where is the bulk temperature for the order - disorder phase transition. The transition to bulk properties with distance from the boundary is characterized quantitatively. The influence of the potential model is emphasized by means of a comparison between the results obtained with two somewhat different N-body potentials of similar nature. read less NOT USED (high confidence) G. Bozzolo and J. Ferrante, “Bulk properties of Ni3Al (γ′) with Cu and Au additions,” Journal of Computer-Aided Materials Design. 1995. link Times cited: 14 NOT USED (high confidence) M. Yan and V. Vítek, “Atomistic studies of the structure and composition of grain boundaries in Cu3Au and Ni3Al,” Interface Science. 1995. link Times cited: 13 NOT USED (high confidence) D. Udler and D. Seidman, “Solute-atom segregation at (002) twist boundaries in dilute NiPt alloys: Structural/chemical relations,” Acta Metallurgica Et Materialia. 1994. link Times cited: 23 NOT USED (high confidence) S. Swaminarayan, R. Najafabadi, and D. Srolovitz, “Polycrystalline surface properties from spherical crystallites: Ag, Au, Cu and Pt,” Surface Science. 1994. link Times cited: 28 NOT USED (high confidence) Z. Bangwei and O. Yijang, “Calculations of the thermodynamic properties for binary hcp alloys with simple embedded atom method model,” Zeitschrift für Physik B Condensed Matter. 1993. link Times cited: 3 NOT USED (high confidence) H. Wang, R. Najafabadi, D. Srolovitz, and R. LeSar, “SEGREGATION TO AND STRUCTURE OF (001) TWIST GRAIN BOUNDARIES IN Cu-Ni ALLOYS,” Acta Metallurgica Et Materialia. 1993. link Times cited: 13 NOT USED (high confidence) M. Daw, S. Foiles, and M. Baskes, “The embedded-atom method: a review of theory and applications,” Materials Science Reports. 1993. link Times cited: 1221 NOT USED (high confidence) R. Ramanujan, H. Aaronson, J. K. Lee, and R. Hyland, “A discrete lattice plane analysis of the composition profile and surface energy of binary H.C.P. alloys with applications to γ AlAg,” Acta Metallurgica Et Materialia. 1992. link Times cited: 7 NOT USED (high confidence) D. Seidman, “Solute-atom segregation at internal interfaces on an atomic scale: atom-probe experiments and computer simulations,” Materials Science and Engineering A-structural Materials Properties Microstructure and Processing. 1991. link Times cited: 30 NOT USED (high confidence) N. Luo, W. Xu, and S. Shen, “Application of the Embedded Atom Method to Phonon Dispersions and Local Surface Vibrations in Copper,” Physica Status Solidi B-basic Solid State Physics. 1988. link Times cited: 9 Abstract: A formula of force constants between planes in lattice dynam… read moreAbstract: A formula of force constants between planes in lattice dynamics is derived from a new model within the framework of the Embedded Atom Method (EAM), which is based on results from density-functional theory. Semiempirical functions for the description of the interaction properties in the ground state of Cu are determined by means of the EAM. Finally, force constants between planes of Cu, which lead to agreement between the obtained phonon dispersions and local surface vibrations and experimental results, may be calculated.
Eine Formel fur die Kraftkonstanten zwischen Ebenen in der Gitterdynamik wird aus einem neuen Modell im Rahmen der Methode der eingebetteten Atome (EAM) abgeleitet, das auf Ergebnissen aus der Theorie des Dichtefunktionals beruht. Halbempirische Funktionen zur Beschreibung der Wechselwirkungseigenschaften im Grundzustand von Cu werden mit Hilfe der genannten Methode bestimmt. Schlieslich werden Kraftkonstanten zwischen den Ebenen von Cu berechnet, die zu guter Ubereinstimmung der Phononen-Dispersionen und lokalen Oberflachen-Schwingungen mit experimentellen Ergebnissen fuhren. read less NOT USED (high confidence) C. Galvin, R. Grimes, and P. Burr, “A molecular dynamics method to identify the liquidus and solidus in a binary phase diagram,” Computational Materials Science. 2021. link Times cited: 6 NOT USED (high confidence) T. Yokoyama, “Thermal expansion of FeNi Invar and zinc-blende CdTe from the view point of local structure,” Microstructures. 2021. link Times cited: 6 Abstract: Thermal expansion of FeNi Invar and zinc-blende CdTe was inv… read moreAbstract: Thermal expansion of FeNi Invar and zinc-blende CdTe was investigated from the view point of local structure using the extended x-ray absorption fine structure (EXAFS) spectroscopic data and the path-integral effective classical potential (PIECP) Monte Carlo computational simulations. In this Review article, first the quantum statistical perturbation theory is intuitively described to see different character concerning thermal expansion between the quantum and classical theories. The diatomic Br2 molecule is employed as a simple example. Second, the PIECP theory is briefly described to note advantages and disadvantages of this simulation technique. Historical background is also discussed for the EXAFS investigation of thermal expansion based on the quantum statistical theories. The results of the FeNi Invar alloy are then summarized. The origin of zero thermal expansion in the FeNi alloy is ascribed to the so-called Invar effect that implies the variation of the electronic structure of Fe atoms depending on temperature. Zero thermal expansion at low temperature is however found to originate from the vibrational quantum effect. It is also noted that the interatomic distances of Fe-Fe, Fe-Ni, and Ni-Ni pairs are slightly but meaningfully different from each other, although the alloy exhibit a simple fcc crystal. Such a pairdependent difference is also true for thermal expansion and we will discuss thermal expansion from the local point of view, which is interestingly different from the lattice thermal expansion significantly. Finally, the results of the zinc blende (or diamond) structure are presented. Although the origin of negative thermal expansion in these tetrahedral crystals is known as a result of classical vibrational anomaly within the Newton dynamics theory, the quantum statistical simulation is found to be essential to reproduce the negative thermal expansion of CdTe. It is emphasized that the vibrational quantum effect and classical anharmonicity are of great importance for the understanding of low-temperature thermal expansion as well as the elastic constants. Page 2 Yokoyama et al . Microstructures 2021;1: I http://dx.doi.org/10.20517/microstructures.2021.001 read less NOT USED (high confidence) D. Spearot, R. Dingreville, and C. O’Brien, “Atomistic Simulation Techniques to Model Hydrogen Segregation and Hydrogen Embrittlement in Metallic Materials,” Handbook of Mechanics of Materials. 2019. link Times cited: 5 NOT USED (high confidence) M. Polak and L. Rubinovich, “Coordination–dependent bond energies derived from DFT surface–energy data for use in computations of surface segregation phenomena in nanoclusters,” International Journal of Nanotechnology. 2011. link Times cited: 2 Abstract: Theoretical computations of alloy surface phenomena, such as… read moreAbstract: Theoretical computations of alloy surface phenomena, such as elemental segregation, within atomic pair-interaction models, necessitate the use of reliable bond energies as input. This work introduces the idea to extract the coordination dependence of bond energies from density-functional theory (DFT) computed surface energy anisotropy. Polynomial functions are fitted to DFT data reported recently for surface energies of pure Pt, Rh and Pd. Compared to other approaches, the proposed method is highly transparent, and is expected to yield better insight into the origin of alloy segregation phenomena at surfaces of bulk and nanoclusters. Reference to this paper should be made as follows: Polak, M. and Rubinovich, L. (2011) 'Coordination-dependent bond energies derived from DFT surface-energy data for use in computations of surface segregation phenomena in nanoclusters', Int. J. Nanotechnol., Vol. 8, Nos. 10/11/12, pp.898-906. read less NOT USED (high confidence) X. Tang, H. Lü, Q. Zhang, S. Zhong, and Y. Lin, “A comparing study on the evolution of Pd/Ni (1 0 0) and Pt/Ni(1 0 0) heteroepitaxial systems,” Physica B-condensed Matter. 2010. link Times cited: 1 NOT USED (high confidence) H. Wadley, X. W. Zhou, and W. Butler, “Atomic Assembly of Magnetoresistive Multilayers.” 2008. link Times cited: 4 NOT USED (high confidence) H. Jeong, A. Caruso, and C. Borca, “Surface segregation and compositional instability at the surface of half-metal ferromagnets and related compounds,” Lecture Notes in Physics. 2005. link Times cited: 2 NOT USED (high confidence) S. Yip, “ATOMISTIC METHODS FOR STRUCTURE-PROPERTY CORRELATIONS.” 2005. link Times cited: 0 NOT USED (high confidence) P. Dowben et al., “Surface Segregation in Multicomponent Clusters,” MRS Proceedings. 2005. link Times cited: 0 Abstract: Nanostructured materials are not immune from surface segrega… read moreAbstract: Nanostructured materials are not immune from surface segregation, as can be shown for solid samples made from nanosized BaFe 12−2x Co x Ti x O 19 barium ferrite particles and a variety of free clusters. Both theory and experiment provide ample demonstration that very limited dimensions of very small clusters does not necessarily impart stability against surface and grain boundary segregation. In fact, with the larger surface to volume ratio in small clusters and lower average atomic coordination, we anticipate that compositional instabilities in small clusters will readily occur. read less NOT USED (high confidence) X. W. Zhou, W. Zou, and H. Wadley, “Energetic Inert Gas Atom Impact Effects During Ion Beam Multilayer Deposition,” MRS Proceedings. 2000. link Times cited: 2 Abstract: New magnetic field sensors and non-volatile magnetic random … read moreAbstract: New magnetic field sensors and non-volatile magnetic random access memories can be built from giant magnetoresistive multilayers with nanoscale thickness. The performance of these devices is enhanced by decreasing the atomic scale interfacial roughness and interlayer mixing of the multilayers. During ion beam sputtering, inert gas neutrals with energies between 50 and 200 eV impact the growth surface. A molecular dynamics method has been used to study the effects of these impacts on the surface roughness and interlayer mixing of model nickel/copper multilayers. The results indicate that impacts with energy above 50 eV cause mixing due to the exchange of Ni atoms with Cu atoms in an underlying Cu crystal. The extent of the mixing increases with impact energy, but decreases as the number of the Ni monolayers above the Cu crystal increases. While Xe and Ar impacts have a similar mixing effect at low energies, heavier Xe ions/neutrals induce more significant mixing at high energies. read less NOT USED (high confidence) W. Hofer, “Surface segregation of PtNi alloys — comparing theoretical and experimental results,” Fresenius’ Journal of Analytical Chemistry. 1993. link Times cited: 23 NOT USED (high confidence) T. Raeker and A. Depristo, “Theory of chemical bonding based on the atom–homogeneous electron gas system,” International Reviews in Physical Chemistry. 1991. link Times cited: 85 Abstract: We review recent developments in the theory of chemical bond… read moreAbstract: We review recent developments in the theory of chemical bonding based upon replacement of an N-atom system by N individual systems each consisting of an atom embedded in a homogeneous electron gas. These theories include the corrected effective medium and effective-medium-based methods, which are either first principle or semi-empirical, as well as the embedded atom and related methods (e.g. the “glue” and Finnis-Sinclair methods), which are totally empirical. These methods can provide an accurate description of metal-metal interactions for simple or transition metals with weak d bonding, including homogeneous and heterogeneous systems. They also can describe the binding of non-metallic atoms to metals. A number of these methods are efficient enough computationally to be used in molecular dynamics and/or Monte Carlo simulations of systems with many thousands of atoms. read less |
EAM_Dynamo_Foiles_1985_Cu__MO_831121933939_000
