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.
202 Citations (56 used)
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USED (high confidence) M. Boleininger, D. Mason, A. Sand, and S. Dudarev, “Microstructure of a heavily irradiated metal exposed to a spectrum of atomic recoils,” Scientific Reports. 2022. link Times cited: 9 USED (high confidence) A. Gola and L. Pastewka, “Embedded atom method potential for studying mechanical properties of binary Cu–Au alloys,” Modelling and Simulation in Materials Science and Engineering. 2018. link Times cited: 13 Abstract: We present an embedded atom method (EAM) potential for the b… read moreAbstract: We present an embedded atom method (EAM) potential for the binary Cu–Au system. The unary phases are described by two well-tested unary EAM potentials for Cu and Au. We fitted the interaction between Cu and Au to experimental properties of the binary intermetallic phases Cu3Au, CuAu and CuAu3. Particular attention has been paid to reproducing stacking fault energies in order to obtain a potential suitable for studying deformation in this binary system. The resulting energies, lattice constant, elastic properties and melting points are in good agreement with available experimental data. We use nested sampling to show that our potential reproduces the phase boundaries between intermetallic phases and the disordered face-centered cubic solid solution. We benchmark our potential against four popular Cu–Au EAM parameterizations and density-functional theory calculations. read less USED (high confidence) V. Elofsson, G. Almyras, B. Lü, M. Garbrecht, R. Boyd, and K. Sarakinos, “Structure formation in Ag-X (X = Au, Cu) alloys synthesized far-from-equilibrium,” Journal of Applied Physics. 2018. link Times cited: 7 Abstract: We employ sub-monolayer, pulsed Ag and Au vapor fluxes, alon… read moreAbstract: We employ sub-monolayer, pulsed Ag and Au vapor fluxes, along with deterministic growth simulations, and nanoscale probes to study structure formation in miscible Ag-Au films synthesized under far-from-equilibrium conditions. Our results show that nanoscale atomic arrangement is primarily determined by roughness build up at the film growth front, whereby larger roughness leads to increased intermixing between Ag and Au. These findings suggest a different structure formation pathway as compared to the immiscible Ag-Cu system for which the present study, in combination with previously published data, reveals that no significant roughness is developed, and the local atomic structure is predominantly determined by the tendency of Ag and Cu to phase-separate. read less USED (high confidence) D. Shyrokorad, G. V. Kornich, and S. Buga, “Simulation of the interaction of free Cu–Bi clusters with low-energy single atoms and clusters of argon,” Journal of Surface Investigation: X-ray, Synchrotron and Neutron Techniques. 2017. link Times cited: 4 USED (high confidence) V. Bernstein and E. Kolodney, “Postcollision multifragmentation in fullerene-surface impact: Microscopic insights via molecular dynamics simulations.,” The Journal of chemical physics. 2016. link Times cited: 4 Abstract: Postcollision multifragmentation which we have recently obse… read moreAbstract: Postcollision multifragmentation which we have recently observed experimentally in C60 (-)-surface impact is the phenomenon of a delayed multiparticle breakup of a highly collisionally vibrationally excited large molecule/cluster (the precursor species) into several polyatomic fragments, after leaving the surface. In this paper, we show that the molecular dynamics simulations of near-grazing C60 collisions with a gold surface at 300 eV impact energy (very similar to the experimental conditions) successfully reproduce the experimentally observed characteristics of the postcollision multifragmentation process. The calculated mass resolved kinetic energy distributions and the time dependent yield curves of the Cn fragments revealed a precursor mediated, velocity correlated, delayed fragmentation event along the outgoing trajectory, far away from the surface. Most of the large fragments (n ≥ 5) are formed within a time window of 2-20 ps after leaving the surface, corresponding to the vertical distances of 3-30 nm from the surface. Analysis of delay times and actual time duration for multifragmentation reveal that a large part can be described as simultaneous postcollision (delayed) multifragmentation events. The delayed nature of the event seems to be due to an early sequence of structural transformations of the precursor. read less USED (high confidence) O. Yermolenko and G. V. Kornich, “Molecular dynamics simulation of the interaction of low-energy copper, silver and gold clusters with a Cu(100) surface,” Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques. 2012. link Times cited: 3 USED (high confidence) B. Zhu, Z. Pan, M. Hou, D. Cheng, and Y. X. Wang, “Melting behaviour of gold nanowires in carbon nanotubes,” Molecular Physics. 2011. link Times cited: 13 Abstract: The melting temperature and behaviour of gold nanowire in a … read moreAbstract: The melting temperature and behaviour of gold nanowire in a single-walled carbon nanotube (SWNT) were investigated in detail using molecular dynamics simulations. The results showed that the melting temperature of the enclosed Au nanowire is lower than its bulk counterpart and higher than that observed for free-standing ones. Different from the melting behaviour of freestanding Au nanowires, the melting of Au nanowires enclosed in SWNTs with tube diameters (D) in the range 1.08 nm < D < 2.09 nm investigated here was found to initiate from the centre layers. The predicted melting temperature and behaviour of gold nanowires in SWNTs were clearly shown to be dependent on the interaction between C and Au atoms. The interaction is helpful to further stabilize the structure of enclosed Au nanowires, in particular, the outermost layer. read less USED (high confidence) I. Valikova and A. Nazarov, “Simulation of characteristics determining pressure effects on self-diffusion in BCC and FCC metals,” The Physics of Metals and Metallography. 2010. link Times cited: 14 USED (high confidence) J. Jiménez‐Sáez, Pérez-Martı́n A., and Jiménez-Rodrı́guez J. J., “Structural resilience of Cu nanoclusters deposited softly on an Au(001) surface,” physica status solidi (a). 2006. link Times cited: 5 Abstract: The soft deposition of Cu clusters with Wulff‐shape on an Au… read moreAbstract: The soft deposition of Cu clusters with Wulff‐shape on an Au(001) surface is studied by constant‐temperature molecular dynamics. The influence of the kinetic energy, the substrate, the temperature and the cluster orientation is analyzed. Bombardment energy ranges between 1 and 100 meV/atom. At low energy the deposition is mainly elastic, while at higher it is plastic. Randomly rotated clusters suffer a less violent collision. Only in some aligned clusters, epitaxia is found. In the rest of systems, the [$ 00 \bar 1 $] axis of the cluster is at an angle of 45° to the same axis of the substrate. The temperature modifies the horizontal planes such that the Cu main grain matches to the substrate surface. The number of grains is larger in the aligned systems at low temperature. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) read less USED (high confidence) H. Lei and Y. Tang, “Stress-induced stacking faults in the Cu/Au interface,” Journal of Physics: Condensed Matter. 2004. link Times cited: 4 Abstract: The effect of stress due to the lattice misfit in the Cu/Au … read moreAbstract: The effect of stress due to the lattice misfit in the Cu/Au interface has been studied by carrying out molecular dynamics simulations. Results show that the stress can induce stacking faults to relieve the stress. read less USED (high confidence) N. T. Wilson and R. Johnston, “A theoretical study of atom ordering in copper–gold nanoalloy clusters,” Journal of Materials Chemistry. 2002. link Times cited: 78 Abstract: Energy calculations have been carried out on high symmetry i… read moreAbstract: Energy calculations have been carried out on high symmetry icosahedral and cuboctahedral Cu–Au nanoalloy clusters of various compositions, with the interatomic interactions modelled by the Gupta many-body potential. For each composition, the lowest energy isomers (“homotops”) tend to have predominantly Au atoms on the surface and Cu atoms in the core, and this phenomenon is explained in terms of surface energy, atomic size and trends in cohesive energies. A number of order parameters and mixing energies have been introduced and it is shown that there is good correlation between the cluster binding energy and the average distance of the Au atoms from the centre of the cluster. Comparisons are made with previous theoretical calculations on Cu–Au clusters, as well as with experimental studies of the structures and atom ordering of deposited Cu–Au particles. read less USED (high confidence) S. Dorfman, V. Liubich, D. Fuks, and K. C. Mundim, “Simulations of decohesion and slip of the Σ3⟨111⟩ grain boundary in tungsten with non-empirically derived interatomic potentials: the influence of boron interstitials,” Journal of Physics: Condensed Matter. 2001. link Times cited: 12 Abstract: Monte Carlo atomistic simulations of the properties of Σ3111… read moreAbstract: Monte Carlo atomistic simulations of the properties of Σ3111 grain boundaries in W are carried out. We demonstrate the influence of boron additive on the resistance of the grain boundary with respect to different shifts. The interatomic potentials used in these simulations are obtained from ab initio total-energy calculations. These calculations are performed in the framework of density functional theory in the coherent potential approximation. A recursion procedure for extracting A-B-type interatomic potentials is suggested. read less 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 USED (high confidence) R. Siegl, V. Vítek, H. Inui, K. Kishida, and M. Yamaguchi, “Directional bonding and asymmetry of interfacial structure in intermetallic TiAl : combined theoretical and electron microscopy study,” Philosophical Magazine. 1997. link Times cited: 16 Abstract: An ordered twin boundary in the L10 TiAl alloy has been inve… read moreAbstract: An ordered twin boundary in the L10 TiAl alloy has been investigated by computer modelling and high-resolution electron microscopy (HREM). This combined study demonstrates the significance of directional covalent-type bonding for the interfacial structure. When using the ab-initio full-potential linear muffin-tin orbital method the stable structure exhibits a pronounced asymmetry. This structure is in an excellent agreement with HREM observations. In contrast, calculations employing central-force many-body potentials predict a structure the asymmetry of which is so small that it is not discernible in the HREM image. The preference for the strongly asymmetric structure can be understood in terms of the covalent d-type bonding between Ti atoms in this alloy. read less 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 USED (high confidence) W. Guang-hai, P. Hui, K. Fu-jiu, X. Meng-Fen, and B. Yilong, “Study Of Mechanical Properties Of Amorphous Copper With Molecular Dynamics Simulation,” Chinese Physics B. 2008. link Times cited: 8 Abstract: The formation and mechanical properties of amorphous copper … read moreAbstract: The formation and mechanical properties of amorphous copper are studied using molecular dynamics simulation. The simulations of tension and shearing show that more pronounced plasticity is found under shearing, compared to tension. Apparent strain hardening and strain rate effect are observed. Interestingly, the variations of number density of atoms during deformation indicate free volume creation, especially under higher strain rate. In particular, it is found that shear induced dilatation does appear in the amorphous metal. read less USED (high confidence) M. Duesbery, “Dislocation motion, constriction and cross-slip in fcc metals,” Modelling and Simulation in Materials Science and Engineering. 1998. link Times cited: 74 Abstract: A Finnis/Sinclair-type interatomic potential for copper is u… read moreAbstract: A Finnis/Sinclair-type interatomic potential for copper is used to examine the properties of dissociated screw dislocations in the face-centred cubic lattice. The critical stress for dislocation motion is found to be a sensitive function of the partial dislocation separation, with a lower limit at least 85% smaller than the Peierls stress. The constriction of Heidenreich-Shockley partials is modelled using an applied stress which interacts only with the edge Burgers vectors; recombination is not observed, but there is a critical separation below which the potential energy of the dislocation rises very rapidly. The classical model of cross-slip, in which the dislocation cannot leave its slip plane unless it is fully constricted, is found to be incorrect. Instead, cross-slip is possible at all partial separations, provided the driving stress is large enough. Finally, a new mechanism for cross-slip nucleation is described. read less USED (low confidence) V. Fotopoulos et al., “Structure and Migration Mechanisms of Small Vacancy Clusters in Cu: A Combined EAM and DFT Study,” Nanomaterials. 2023. link Times cited: 0 Abstract: Voids in face-centered cubic (fcc) metals are commonly assum… read moreAbstract: Voids in face-centered cubic (fcc) metals are commonly assumed to form via the aggregation of vacancies; however, the mechanisms of vacancy clustering and diffusion are not fully understood. In this study, we use computational modeling to provide a detailed insight into the structures and formation energies of primary vacancy clusters, mechanisms and barriers for their migration in bulk copper, and how these properties are affected at simple grain boundaries. The calculations were carried out using embedded atom method (EAM) potentials and density functional theory (DFT) and employed the site-occupation disorder code (SOD), the activation relaxation technique nouveau (ARTn) and the knowledge led master code (KLMC). We investigate stable structures and migration paths and barriers for clusters of up to six vacancies. The migration of vacancy clusters occurs via hops of individual constituent vacancies with di-vacancies having a significantly smaller migration barrier than mono-vacancies and other clusters. This barrier is further reduced when di-vacancies interact with grain boundaries. This interaction leads to the formation of self-interstitial atoms and introduces significant changes into the boundary structure. Tetra-, penta-, and hexa-vacancy clusters exhibit increasingly complex migration paths and higher barriers than smaller clusters. Finally, a direct comparison with the DFT results shows that EAM can accurately describe the vacancy-induced relaxation effects in the Cu bulk and in grain boundaries. Significant discrepancies between the two methods were found in structures with a higher number of low-coordinated atoms, such as penta-vacancies and di-vacancy absortion by grain boundary. These results will be useful for modeling the mechanisms of diffusion of complex defect structures and provide further insights into the structural evolution of metal films under thermal and mechanical stress. read less USED (low confidence) D. Shyrokorad, G. Kornich, and S. Buga, “Formation of the core-shell structures from bimetallic Janus-like nanoclusters under low-energy Ar and Ar13 impacts: A molecular dynamics study,” Computational Materials Science. 2019. link Times cited: 3 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) V. Bernstein and E. Kolodney, “Delayed fission and multifragmentation in sub-keV C60 – Au(0 0 1) collisions via molecular dynamics simulations: Mass distributions and activated statistical decay,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2017. link Times cited: 1 USED (low confidence) J. Kwon, Y. Lee, H.-H. Jin, C. Shin, and G. Lee, “Investigation of Cr-atom clustering in Fe‒Cr model alloys under irradiation,” Radiation Effects and Defects in Solids. 2014. link Times cited: 1 Abstract: Irradiation-induced microstructure in Fe‒Cr model alloys, 0.… read moreAbstract: Irradiation-induced microstructure in Fe‒Cr model alloys, 0.5 MeV-He ion-irradiated at room temperature, was investigated by atom probe tomography (APT). The APT results showed the formation of Cr-atom clustering depending on the ion-penetration depth. Although the Cr-atom clustering was observed in the irradiation damaged zone, this effect was not dominant in the less-damaged zone. In addition, we performed computer simulations using the Metropolis–Monte Carlo (MMC) method for investigating the tendency to form Cr-atom clustering in binary Fe‒Cr alloys. The simulation results revealed the formation of Cr-atom clustering. The degree of Cr-atom clustering for the APT analysis and the MMC simulation was verified by plotting the Cr‒Cr radiation distribution function. It was found that the number of Cr atoms, located in the first and second nearest-neighboring sites, increased significantly. Both results support the formation of Cr-clustering, which is believed to be a source of radiation hardening. The application of two techniques, APT and the MMC simulation, provided complementary information on the radiation-induced microstructure. read less USED (low confidence) S. Zhang, H. Gong, N. Gao, Z. Wang, and G. Li, “The effect of incident energy and cluster size on the deposition Cu clusters on the Fe (001) surface,” Computational Materials Science. 2014. link Times cited: 2 USED (low confidence) M. Fleischer, V. Bernstein, O. Glozman, B. Tsipinyuk, A. Bekkerman, and E. Kolodney, “Velocity correlated (precursor mediated) multifragmentation in sub-keV fullerene-surface impact: Evidence from both positive and negative Cn± (n = 7, 9, 11) fragments and molecular dynamics simulations,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2011. link Times cited: 4 USED (low confidence) Y.-M. Kim, N. Kim, and B.-J. Lee, “Atomistic Modeling of pure Mg and Mg―Al systems,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2009. link Times cited: 119 USED (low confidence) J. Jiménez‐Sáez, Pérez-Martı́n A., and Jiménez-Rodrı́guez J. J., “Structural study of Co and Au nanoclusters landed onto Cu,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2009. link Times cited: 3 USED (low confidence) L. Liu, S.-yuan Sun, Q. Zhang, and P. Zhai, “The mechanical properties of skutterudite CoAs3 by molecular dynamics (MD) simulation,” Journal of Wuhan University of Technology-Mater. Sci. Ed. 2008. link Times cited: 2 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) J. Jiménez‐Sáez, Pérez-Martı́n A., and Jiménez-Rodrı́guez J. J., “A Molecular Dynamics Study of the Epitaxial Growth of Metallic Nanoclusters Softly Deposited on Substrates with Very Different Lattice Parameter.” 2007. link Times cited: 1 Abstract: The soft deposition of Cu and Au clusters on Au(001) and Cu(… read moreAbstract: The soft deposition of Cu and Au clusters on Au(001) and Cu(001) surfaces respectively is studied by constant-temperature molecular-dynamics simulations. The initial shape of the nanoclusters is icosahedral or truncated octahedral (Wulff type). Their number of atoms ranges between 12 and 1289 atoms. Bombardment energy is of the order of a few meV/atom. The atomic interactions are mimicked by a many-body potential based on the tightbinding model. The effect of the temperature as activation to get the complete epitaxy is analysed. We have found that Cu clusters manage to align their {002} planes with the substrate by increasing the temperature. However, there is not epitaxial growth in any case since the lattice becomes bcc or important stacking faults are generated. For Au clusters, the alignment of these planes is practically independent of the temperature. read less USED (low confidence) J. Jiménez‐Sáez, Pérez-Martı́n A., and Jiménez-Rodrı́guez J. J., “A molecular dynamics study of atomic rearrangements in Cu clusters softly deposited on an Au(0 0 1) surface,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2006. link Times cited: 16 USED (low confidence) J. Shim, H.-J. Lee, and B. Wirth, “Molecular dynamics simulation of primary irradiation defect formation in Fe–10%Cr alloy,” Journal of Nuclear Materials. 2006. link Times cited: 69 USED (low confidence) J. Jiménez‐Sáez, Pérez-Martı́n A., and Jiménez-Rodrı́guez J. J., “Molecular dynamics simulation of Cu cluster deposition on Au(0 0 1) surfaces,” Applied Surface Science. 2004. link Times cited: 11 USED (low confidence) M. Said-Ettaoussi, J. Jiménez‐Sáez, Pérez-Martı́n A., and Jiménez-Rodrı́guez J. J., “Deformation behaviour induced by point defects near a Cu(0 0 1) surface,” Applied Surface Science. 2004. link Times cited: 0 USED (low confidence) J. Kwon, S. Kwon, and J. Hong, “Monte Carlo simulations of copper clustering in Fe–Cu alloys under irradiation,” Radiation Effects and Defects in Solids. 2004. link Times cited: 1 Abstract: We present the computational approach for studying the micro… read moreAbstract: We present the computational approach for studying the microstructures of Cu clusters in Fe–Cu alloys by combining the molecular dynamics (MD) simulation and Monte Carlo methods. The MD simulation is used to characterize the primary damage resulting from the displacement cascade in Fe. Then, using the Metropolis Monte Carlo methods, the microstructure of the Cu clusters is predicted under the assumption that the system will evolve towards the equilibrium state. The formation of the Cu clusters is apparent for Fe–Cu alloys of a higher Cu content (1.0 w/o), whereas the degree of Cu clustering is not significant for the lower Cu content (0.1 w/o) alloys. The atomic configuration of the Cu–vacancy complex under irradiation, produced by this simulation, is in a fair agreement with the experiments. The simulation is expected to provide important information on the Cu-cluster morphology, which is useful for experimental data analysis. read less USED (low confidence) M. Hou and P. Moskovkin, “Thermal properties of thin and thick Ni3Al cluster assembled layers: an atomic scale simulation study,” Applied Surface Science. 2004. link Times cited: 3 USED (low confidence) E. Zhurkin and A. Kolesnikov, “Atomic scale modelling of Al and Ni(1 1 1) surface erosion under cluster impact,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2003. link Times cited: 40 USED (low confidence) Q. Li, Y. Zhang, and W. Chu, “Molecular dynamics simulation of stress corrosion cracking in Cu3Au,” Computational Materials Science. 2002. link Times cited: 13 USED (low confidence) Y. Wang, Z. Pan, Y. Xu, Z. Huang, A. Du, and Y. Ho, “Molecular dynamics simulation of structural characteristics in metal cluster deposition on surfaces,” Science & Engineering Faculty. 2002. link Times cited: 6 USED (low confidence) Y. Wang et al., “Molecular dynamics study of ‘contact epitaxy’ in Ag clusters supported on a copper (001) surface,” Science & Engineering Faculty. 2002. link Times cited: 3 USED (low confidence) E. Zhurkin and A. Kolesnikov, “Molecular dynamics study of Al and Ni3Al sputtering by Al clusters bombardment,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2002. link Times cited: 15 USED (low confidence) G. V. Kornich, G. Betz, and A. Bazhin, “Molecular dynamics simulation of mass transport processes in a Ni crystal with Al atoms as impurity under low energy ion bombardment,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2001. link Times cited: 2 USED (low confidence) H. Ichikawa, R. Sahara, H. Mizuseki, K. Ohno, and Y. Kawazoe, “Monte Carlo Simulation of Cu–Au Alloys on FCC Lattice with a Renormalized Potential,” Materials Transactions Jim. 1999. link Times cited: 4 Abstract: Monte Carlo simulation of an FCC lattice-gas model is carrie… read moreAbstract: Monte Carlo simulation of an FCC lattice-gas model is carried out to study order-disorder phase transitions. To study an actual Cu-Au alloys as quantitatively as possible, a Finnis-Sinclair-type potential, which has been used widely for molecular dynamics (MD) simulations, is mapped onto the FCC model by using the potential renormalization technique proposed by one of us. Using this renormalized potential, we find that the linear expansion coefficient of Cu and Au crystals and the transition temperatures are greatly improved when compared with the case of using the MD potential directly on the lattice. read less USED (low confidence) G. V. Kornich and G. Betz, “MD simulation of atomic displacements in pure metals and metallic bilayers during low energy ion bombardment at 0 K,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 1998. link Times cited: 13 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) N. A. Levanov, V. Stepanyuk, W. Hergert, O. Trushin, and K. Kokko, “Molecular dynamics simulation of Co thin films growth on Cu(001),” Surface Science. 1998. link Times cited: 37 USED (low confidence) T. Deutsch, P. Bayle, F. Lançon, and J. Thibault, “Computer simulation of Au(001)/Ni multilayers: comparison with experiments,” Journal of Physics: Condensed Matter. 1995. link Times cited: 22 Abstract: The structure of thin Ni film on Au(001) and Au(001)/Ni mult… read moreAbstract: The structure of thin Ni film on Au(001) and Au(001)/Ni multilayers is studied as a function of the thickness of Ni using a semiempirical potential based on the tight-binding second-moment approximation. It is shown that the stable structure is pseudomorphic for a thickness less than five monolayers and (2 1 1 0) HCP or 4H for a greater thickness with close-packed planes perpendicular to the interfaces. Moreover, we show that a thin Ni film grown on Au(001) substrate is covered by at least one monolayer of Au. We compare our results with high-resolution electronic microscopy (HREM) and X-ray diffraction. read less USED (low confidence) Z. Lu, B. M. Klein, and A. Zunger, “Ordering tendencies in Pd-Pt, Rh-Pt, and Ag-Au alloys,” Journal of Phase Equilibria. 1995. link Times cited: 45 USED (low confidence) Z. Wu, D. Pope, and V. Vítek, “Plastic deformation of chromium-modified L12 Al3Ti. I. Flow behaviour,” Philosophical Magazine. 1994. link Times cited: 8 Abstract: The flow behaviour of single-crystal L12 Al6 7Cr8Ti25 was me… read moreAbstract: The flow behaviour of single-crystal L12 Al6 7Cr8Ti25 was measured as a function of orientation and temperature between 77 and 1250 K. These results were then correlated with an analysis of the operating slip systems using the two-surface slip trace technique, stabilities and energies of various stacking faults based on γ surface calculations using N-body potentials, and weak-beam transmission electron microscopy studies of dislocation structures (presented in the accompanying paper). The flow behaviour of the material is found to correlate closely with the nature of the dissociation of the 〈110〉 {111} superdislocations carrying the plastic deformation. At low temperatures the plasticity is carried by ⅓〈112〉 superpartial dislocations separated by superlattice intrinsic stacking faults, which have nonplanar cores, and therefore the flow stress shows a rapid decrease with increasing temperature at low temperatures. At high temperatures the plasticity is carried by antiphase-boundary dissociated ½〈1... read less USED (low confidence) J. Cserti, M. Khantha, V. Vítek, and D. Pope, “An atomistic study of the dislocation core structures and mechanical behavior of a model D019 alloy,” Materials Science and Engineering A-structural Materials Properties Microstructure and Processing. 1992. link Times cited: 31 USED (low confidence) M. Khantha, V. Vítek, and D. Pope, “An atomistic study of dislocations and their mobility in a model DO22 alloy,” Materials Science and Engineering A-structural Materials Properties Microstructure and Processing. 1992. link Times cited: 12 USED (low confidence) M. Hou and O. Melikhova, “Internal stress and mechanical deformation of Al and Al/Ni multilayered nanowires,” Acta Materialia. 2009. link Times cited: 9 USED (low confidence) M. Hou, “Linear collision sequences in fcc and L12 metals: A computer simulation study,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2002. link Times cited: 12 USED (low confidence) B. Wirth and G. Odette, “Kinetic Lattice Monte Carlo Simulations of Diffusion and Decomposition Kinetics In Fe-Cu Alloys: Embedded Atom and Nearest Neighbor Potentials,” MRS Proceedings. 1997. link Times cited: 9 USED (low confidence) J. Clinedinst and D. Farkas, “Atomistic Study of Crack Propagation and Dislocation Emission in Cu-Ni Multilayers,” MRS Proceedings. 1996. link Times cited: 2 USED (low confidence) G. J. Wang and V. Vítek, “A Study of the Dependence of the Structure of Σ = 3 Tilt Boundaries in Gold on the Inclination of the Boundary Plane,” MRS Proceedings. 1992. link Times cited: 2 Abstract: The atomic structure of Σ = 3 tilt boundaries with variously… read moreAbstract: The atomic structure of Σ = 3 tilt boundaries with variously inclined boundary planes has been studied using the many body potentials for gold. A chain unit model, analogous to the structural unit model, describes the relationship between different boundaries. The basic units in this model are units of the (111) and (112) twin boundaries and the model corresponds to atomic level faceting into these boundaries. read less 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 NOT USED (low confidence) Y. Mahmood, M. S. Daw, M. Chandross, and F. Abdeljawad, “Universal trends in computed grain boundary energies of FCC metals,” Scripta Materialia. 2024. link Times cited: 0 NOT USED (low confidence) B. Waters, D. S. Karls, I. Nikiforov, R. Elliott, E. Tadmor, and B. Runnels, “Automated determination of grain boundary energy and potential-dependence using the OpenKIM framework,” Computational Materials Science. 2022. link Times cited: 5 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) A. Seoane, D. Farkas, and X. Bai, “Influence of compositional complexity on species diffusion behavior in high-entropy solid-solution alloys,” Journal of Materials Research. 2022. link Times cited: 5 Abstract: Detailed comparative molecular dynamics simulations of the d… read moreAbstract: Detailed comparative molecular dynamics simulations of the diffusion process in a model quinary equiatomic FeNiCrCoCu FCC alloy are presented. Vacancy-assisted diffusion is studied by a statistical technique obtaining distributions of vacancy formation and migration energy values. In addition, vacancy migration is simulated using molecular dynamics at high temperatures and monitoring mean square displacements over time. To assess the role of compositional complexity, the results are compared to corresponding simulations in each of the pure individual components of the alloy as well as the corresponding “average atom” potential, with similar properties to the alloy but no compositional randomness. The comparison shows that the diffusion kinetics in the random alloy is not slower than in the average atom material or the average of the components, indicating that compositional fluctuations do not always result in “sluggish” diffusion. The results are compared with experimental data for self-diffusion in similar high-entropy alloys. read less NOT USED (low confidence) N. Pliatsikas et al., “Energetic bombardment and defect generation during magnetron-sputter-deposition of metal layers on graphene,” Applied Surface Science. 2021. link Times cited: 5 NOT USED (low confidence) X. Liao et al., “Interatomic potentials and defect properties of Fe–Cr–Al alloys,” Journal of Nuclear Materials. 2020. link Times cited: 12 NOT USED (low confidence) J. Park, T. Phongpreecha, J. Nicholas, and Y. Qi, “Enhanced liquid metal wetting on oxide surfaces via patterned particles,” Acta Materialia. 2020. link Times cited: 10 NOT USED (low confidence) R. Pasianot and D. Farkas, “Atomistic modeling of dislocations in a random quinary high-entropy alloy,” Computational Materials Science. 2020. link Times cited: 34 NOT USED (low confidence) D. Shyrokorad and G. V. Kornich, “Formation of the Core-Shell Structures from Janus-Like Nanoclusters Under Low-Energy Argon Particles Impacts,” 2018 IEEE 8th International Conference Nanomaterials: Application & Properties (NAP). 2018. link Times cited: 0 Abstract: 100 and 500 ps evolution of free Janus-like Cu-Au and Cu-Bi … read moreAbstract: 100 and 500 ps evolution of free Janus-like Cu-Au and Cu-Bi clusters, which consisted of 390 atoms, after the impacts with argon projectiles was simulated using the method of molecular dynamics. Ar1and Ar13particles with energies from 0.05 to 1.4 keV were used for bombardment of the target. Ar13impacts induced a few times higher cluster temperatures and an order of magnitude higher sputtering yields as compared to Ar1. For the case of 300 eV Ar13particle bombardment of Cu-Bi cluster formation of core-shell structure with mainly Cu core and Bi shell was induced; withal Cu-Au nanoparticle tended to form nearly homogenous mixture with increased Au concentration in the near-surface layers. Ar1bombardment induced less intense atomic displacements and leaded to eccentric enriched copper core in the Cu-Bi cluster and inhomogeneous mixture in the Cu-Au cluster with even greater internal concentration of gold. read less NOT USED (low confidence) R. Gröger, V. Vítek, and T. Lookman, “Mesoscale plastic texture in body-centered cubic metals under uniaxial load,” Physical Review Materials. 2017. link Times cited: 3 NOT USED (low confidence) F. Zhou, X.-bo Liu, and Q. Xu, “Random Distribution Voids Evolution Behavior of Porous Aluminum,” DEStech Transactions on Materials Science and Engineering. 2017. link Times cited: 0 Abstract: For the study of random distribution voids, the size of the … read moreAbstract: For the study of random distribution voids, the size of the voids and the voids evolution behavior rules and system is closely relative to the time been. Explore the general rule in the evolution of voids in the model system with a certain number of random distribution voids: When part of the model system voids near the action point, at the same time, the smaller the void spacing, the void between attachment and force direction Angle 45 °, which is formed by the straight line, so this part of the voids will first evolved together and thus caused enormous damage to the model system. read less NOT USED (low confidence) G. Rostamikia, R. J. Patel, I. Merino-Jimenez, M. Hickner, and M. Janik, “Electrocatalyst Design for Direct Borohydride Oxidation Guided by First Principles,” Journal of Physical Chemistry C. 2017. link Times cited: 10 Abstract: Density functional theory (DFT) calculations are used to pro… read moreAbstract: Density functional theory (DFT) calculations are used to propose a Au–Cu binary metal catalyst for the electrochemical borohydride oxidation reaction (BOR), which is evaluated experimentally and observed to show enhanced oxidation activity relative to a pure Au electrode. Our previous work has applied DFT methods to determine the BOR mechanism and elucidate the key reaction steps that dictate catalyst activity and selectivity to complete oxidation. A balanced initial adsorption strength of the borohydride anion is essential for an active and selective catalyst. Adsorption must be strong enough to provide a reasonable coverage of surface species and promote B–H bond dissociation but not so strong as to promote easy dissociation and provide a high coverage of surface H atoms that result in H2 evolution. Borohydride adsorption energetics were evaluated for a series of close-packed pure metal surfaces. Copper catalysts appear encouraging but are not electrochemically stable under reaction conditions. Gold–cop... read less NOT USED (low confidence) S. Eich, D. Beinke, and G. Schmitz, “Embedded-atom potential for an accurate thermodynamic description of the iron–chromium system,” Computational Materials Science. 2015. link Times cited: 24 NOT USED (low confidence) A. Khoei, F. Jahanbakhshi, and A. Aramoon, “A concurrent multi-scale technique in modeling heterogeneous FCC nano-crystalline structures,” Mechanics of Materials. 2015. link Times cited: 19 NOT USED (low confidence) S. Karewar, N. Gupta, A. Caro, and S. G. Srinivasan, “A concentration dependent embedded atom method potential for the Mg–Li system,” Computational Materials Science. 2014. link Times cited: 10 NOT USED (low confidence) M. A. Karolewski, R. Cavell, R. Gordon, C. Glover, M. Cheah, and M. Ridgway, “Predicting XAFS scattering path cumulants and XAFS spectra for metals (Cu, Ni, Fe, Ti, Au) using molecular dynamics simulations.,” Journal of synchrotron radiation. 2013. link Times cited: 5 Abstract: The ability of molecular dynamics (MD) simulations to suppor… read moreAbstract: The ability of molecular dynamics (MD) simulations to support the analysis of X-ray absorption fine-structure (XAFS) data for metals is evaluated. The low-order cumulants (ΔR, σ(2), C3) for XAFS scattering paths are calculated for the metals Cu, Ni, Fe, Ti and Au at 300 K using 28 interatomic potentials of the embedded-atom method type. The MD cumulant predictions were evaluated within a cumulant expansion XAFS fitting model, using global (path-independent) scaling factors. Direct simulations of the corresponding XAFS spectra, χ(R), are also performed using MD configurational data in combination with the FEFF ab initio code. The cumulant scaling parameters compensate for differences between the real and effective scattering path distributions, and for any errors that might exist in the MD predictions and in the experimental data. The fitted value of ΔR is susceptible to experimental errors and inadvertent lattice thermal expansion in the simulation crystallites. The unadjusted predictions of σ(2) vary in accuracy, but do not show a consistent bias for any metal except Au, for which all potentials overestimate σ(2). The unadjusted C3 predictions produced by different potentials display only order-of-magnitude consistency. The accuracy of direct simulations of χ(R) for a given metal varies among the different potentials. For each of the metals Cu, Ni, Fe and Ti, one or more of the tested potentials was found to provide a reasonable simulation of χ(R). However, none of the potentials tested for Au was sufficiently accurate for this purpose. read less NOT USED (low confidence) Y. Wang, J. Zhang, Y. J. Huang, and Y. J. Huang, “The shaping of Au particles induced by the curvature of the supporting SWCNT,” Europhysics Letters. 2013. link Times cited: 0 Abstract: The shaping of Au particles induced by the curvature of the … read moreAbstract: The shaping of Au particles induced by the curvature of the supporting single-walled carbon nanotube (SWCNT) was studied using molecular-dynamics simulations. Statistic results showed that two possible structures can be formed on the inner wall of a SWCNT even at the same conditions. One is the layered structure with each layer in the form of a curved {111} plane of a fcc crystal, and the other is the faceted structure. Although there is no energetic advantage between the two structures, the former is generated with higher probability, especially for small curvature radius of the SWCNT. Moreover, the layered structure leads to lower interface energy and high strain among Au-Au bonds, where the strain increases with the curvature of the SWCNT. This indicates that the minimum of the interface energy, not the global energy, primarily influences the structural formation. To release the strain energy stored in the Au particles, the faceted structure can form but with a low probability. A large strain in Au-Au bonds is not induced when the Au particle is on the flat graphene or outside the SWCNT wall because the confinement of SWCNT does not work efficiently. read less NOT USED (low confidence) A. Khoei and A. Aramoon, “A multi-scale modeling of surface effect via the modified boundary Cauchy-Born model.,” Materials science & engineering. C, Materials for biological applications. 2012. link Times cited: 16 NOT USED (low confidence) Y. Wang, Y. Liu, X. Wang, Y. Shan, Z. Zhai, and Z. Wang, “The Construction and Application of Interatomic Potential in FeAl Alloy by the Finnis-Sinclair Many-Body Potential Model,” Advanced Materials Research. 2012. link Times cited: 0 Abstract: The Finnis-Sinclair many-body potential model was utilized t… read moreAbstract: The Finnis-Sinclair many-body potential model was utilized to construct the interatomic potential function in B2 type FeAl alloy at equilibrium state. According to the model, the binding energy, the elastic constants C11, C12 and C44 were calculated, and the results agree well with the experimental results. The formation energy of different defects, such as monovacancy and anti-site, in the B2 FeAl alloy were also studied. read less NOT USED (low confidence) Y. Wang, Z. Pan, B. Zhu, Y. Xiao, and S. Guo, “Au Nanowires Encapsulated in Carbon Nanotubes: Structure, Melting and Mechanical Properties,” Materials Science Forum. 2011. link Times cited: 2 Abstract: Classical molecular dynamics simulation was used to investig… read moreAbstract: Classical molecular dynamics simulation was used to investigate the structure, melting and mechanical properties of Au nanowires encapsulated in single-walled carbon nanotubes (SWCNT). A possibility of synthesizing controlled Au nanowires was firstly studied by encapsulating small clusters into CNTs with suitable diameters. The nanowires with multi-shell structure of cylindrical symmetry are predicted as a consequence of spontaneous and confined coalescence of gold clusters. The investigation of melting temperature and behavior of a gold nanowire with multi-shells in a carbon nanotube (CNT) showed that the melting temperature of the enclosed Au nanowire is lower than its bulk counterpart and higher than that observed for free-standing ones. Different from the melting behavior of freestanding Au nanowires, the melting of Au nanowires enclosed in CNTs with tube diameters (D) in the range of 1.08 nm < D < 2.09 nm investigated here was found to initiate from the center layers. Finally, the deformation behavior of the gold-filled single-walled carbon nanotube was simulated under axial compression. The results show that the buckling strength of the Au-filled carbon nanotube is increased compared with that of a hollow tube, and is similar to the case of filling with gases or fullerenes. The interactions between filling elements and the carbon wall help restrain the collapse of the tube. With Au-filling, the filled tube experiences an elastic-inelastic transition, somewhat like the behavior of metals, which is different from the cases when it is filled with gases or fullerenes, particularly for low filling density. read less NOT USED (low confidence) T. Zhang, A. Wu, L. Guan, and Y. Qi, “Simulations of Metal Cu in Heating Process,” Chinese Journal of Chemistry. 2010. link Times cited: 11 Abstract: Based on the Finnis-Sinsclair (FS) many-body potential model… read moreAbstract: Based on the Finnis-Sinsclair (FS) many-body potential model, the melting process of a system, which consists of 500 Cu atoms, controlled by period boundary condition has been simulated. The means of pair correlation function, mean square displacement and Honeycutt-Anderson bonded pair have been used to characterize the melting behavior of Cu at different heating rates. The simulation indicates that melting point of metal Cu is 1444 K during a continuous heating process, and the calculated diffusion constant at the melting point is 4.31×10−-9/s. These results are better than those from the EAM method, showing that the FS potential model works well in some disordered systems. read less NOT USED (low confidence) Y. Xiao, B. Zhu, S. Guo, Y. Wang, and Z. Pan, “Structures of Au nanowires encapsulated in carbon nanotubes,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2009. link Times cited: 13 NOT USED (low confidence) Y.-xia Liu, X. Wang, Y. Ma, C. Zhang, J.-xing Sun, and J.-xing Sun, “Austenite composition design at the atomic scale for the iron-based multi-component alloy as cast,” Computational Materials Science. 2008. link Times cited: 1 NOT USED (low confidence) O. Melikhova et al., “Simulation of positron annihilation response to mechanical deformation of nanostructured Ni3Al,” Applied Surface Science. 2008. link Times cited: 4 NOT USED (low confidence) J. Jiménez‐Sáez, Pérez-Martı́n A., and Jiménez-Rodrı́guez J. J., “Epitaxial matching of small metallic nanoclusters in large-misfit systems,” Vacuum. 2007. link Times cited: 4 NOT USED (low confidence) X. Yang, T. Zhou, and C.-yao Chen, “Effective elastic modulus and atomic stress concentration of single crystal nano-plate with void,” Computational Materials Science. 2007. link Times cited: 25 NOT USED (low confidence) E. E. Zhurkin, T. Hoof, and M. Hou, “Nanoscale alloys and core-shell materials: Model predictions of the nanostructure and mechanical properties,” Physical Review B. 2007. link Times cited: 12 Abstract: Atomic scale modeling methods are used to investigate the re… read moreAbstract: Atomic scale modeling methods are used to investigate the relationship between the properties of clusters of nanometer size and the materials that can be synthesized by assembling them. The examples of very different bimetallic systems are used. The first one is the ${\mathrm{Ni}}_{3}\mathrm{Al}$ ordered alloy and the second is the AgCo core-shell system. While the ${\mathrm{Ni}}_{3}\mathrm{Al}$ cluster assembled materials modeling is already reported in our previous work, here we focus on the prediction of new materials synthesized by low energy deposition and accumulation of AgCo clusters. It is found that the core-shell structure is preserved by deposition with energies typical of low energy cluster beam deposition, although deposition may induce substantial cluster deformation. In contrast with ${\mathrm{Ni}}_{3}\mathrm{Al}$ deposited cluster assemblies, no grain boundary between clusters survives deposition and the silver shells merge into a noncrystalline system with a layered structure, in which the fcc Co grains are embedded. To our knowledge, such a material has not yet been synthesized experimentally. Mechanical properties are discussed by confronting the behaviors of ${\mathrm{Ni}}_{3}\mathrm{Al}$ and AgCo under the effect of a uniaxial load. To this end, a molecular dynamics scheme is established in view of circumventing rate effects inherent to short term modeling and thereby allowing to examine large plastic deformation mechanisms. Although the mechanisms are different, large plastic deformations are found to improve the elastic properties of both the ${\mathrm{Ni}}_{3}\mathrm{Al}$ and AgCo systems by stabilizing their nanostructure. Beyond this improvement, when the load is further increased, the ${\mathrm{Ni}}_{3}\mathrm{Al}$ system displays reduced ductility while the AgCo system is superplastic. The superplasticity is explained by the fact that the layered structure of the Ag system is not modified by the deformation. Some coalescence of the Co grains is identified as a geometrical effect and is suggested to be a limiting factor to superplasticity. read less NOT USED (low confidence) R. Pasianot and L. Malerba, “Interatomic potentials consistent with thermodynamics: The Fe–Cu system,” Journal of Nuclear Materials. 2007. link Times cited: 68 NOT 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 NOT USED (low confidence) Y.-M. Kim, B.-J. Lee, and M. Baskes, “Modified embedded-atom method interatomic potentials for Ti and Zr,” Physical Review B. 2006. link Times cited: 193 Abstract: Semiempirical interatomic potentials for hcp elements, Ti an… read moreAbstract: Semiempirical interatomic potentials for hcp elements, Ti and Zr, have been developed based on the MEAM (modified embedded-atom method) formalism. The new potentials do not cause the stability problem previously reported in MEAM for hcp elements, and describe wide range of physical properties (bulk properties, point defect properties, planar defect properties, and thermal properties) of pure Ti and Zr, in good agreement with experimental information. The applicability of the potentials to atomistic approaches for investigation of various materials behavior (slip, irradiation, amorphous behavior, etc.) in Ti or Zr-based alloys is demonstrated by showing that the related material properties are correctly reproduced using the present potentials and that the potentials can be easily extended to multicomponent systems. read less NOT USED (low confidence) D. Belashchenko, “Embedded atom model for liquid metals: Liquid iron,” Russian Journal of Physical Chemistry. 2006. link Times cited: 21 NOT USED (low confidence) L. Zang et al., “Ar-buffer-assisted deposition of Cu13 on Cu(111) surfaces,” Surface Science. 2006. link Times cited: 3 NOT USED (low confidence) Y. Quan-wen, Z. Ru-zeng, W. Jiu-An, and W. Yuhua, “Surface-Induced Melting of Metal Nanoclusters,” Chinese Physics Letters. 2004. link Times cited: 6 Abstract: We investigate the size effect on melting of metal nanoclust… read moreAbstract: We investigate the size effect on melting of metal nanoclusters by molecular dynamics simulation and thermo dynamic theory based on Kofman's melt model. By the minimization of the free energy of metal nanoclusters with respect to the thickness of the surface liquid layer, it has been found that the nanoclusters of the same metal have the same premelting temperature T-pre = T-0 - T-0(gamma(su) - gamma(lv) - gamma(sl))/(rhoLxi) (T-0 is the melting point of bulk metal, gamma(sv) the solid-vapour interfacial free energy, gamma(sl) the liquid-vapour interfacial free energy, gamma(sl),l the solid-liquid interfacial free energy, p the density of metal, L the latent heat of bulk metal, and xi the characteristic length of surface-interface interaction) to be independent of the size of nanoclusters, so that the characteristic length of a metal can be obtained easily by T-pre, which can be obtained by experiments or molecular dynamics (MD) simulations. The premelting temperature T-pre of Cu is obtained by AID simulations, then xi is obtained. The melting point T-cm is further predicted by free energy analysis and is in good agreement with the result of our MD simulations. We also predict the maximum premelting-liquid width of Cu nanoclusters with various sizes and the critical size, below which there is no premelting. read less NOT USED (low confidence) G.-liang Chen, X. Ni, and T. Nsongo, “Lattice parameter dependence on long-range ordered degree during order–disorder transformation,” Intermetallics. 2004. link Times cited: 16 NOT USED (low confidence) X. Dai, H. Gong, and B.-xin Liu, “Structural Stability of the Metastable Solid Solution in the Equilibrium Immiscible Ag-Mo System Predicted by an ab Initio Derived Potential,” Journal of the Physical Society of Japan. 2004. link Times cited: 5 Abstract: Based on the cohesive energies and lattice constants of a fe… read moreAbstract: Based on the cohesive energies and lattice constants of a few possible non-equilibrium Ag–Mo compounds obtained by ab initio calculation, a Finnis–Sinclair (FS) potential of the equilibrium immiscible Ag–Mo system is derived. Applying the proven realistic potential, molecular dynamics simulation is carried out to study, at an atomic scale, the structural stability of the Ag-based solid solutions. The simulation results predict that the fcc crystalline structure can be preserved until the Mo concentration reaches 13 at.% and the correlation of the lattice constant of the Ag-based solid solutions vs the Mo concentration is in good agreement with Vegard’s Law. In addition, the heats of formation of the fcc Ag–Mo solid solutions calculated by the derived potential are quite agreeable with that calculated by Miedema’s theory. read less NOT 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 NOT 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 NOT USED (low confidence) Q. Li, Y. Zhang, S. Shi, and W. Chu, “Molecular dynamics simulation of dealloyed layer-enhanced dislocation emission and crack propagation,” Materials Letters. 2002. link Times cited: 5 NOT USED (low confidence) S. Dorfman, D. Ellis, K. C. Mundim, V. Liubich, and D. Fuks, “Many‐Body Ab Initio Potentials in Simulations of Grain Boundary Sliding and Decohesion in Metals,” Advanced Engineering Materials. 2002. link Times cited: 1 Abstract: A direct scheme for theoretical study of sliding and decohes… read moreAbstract: A direct scheme for theoretical study of sliding and decohesion properties of the grain boundaries (GB) in metals is presented here. This approach combines ab initio calculations and Monte Carlo (MC) simulations with non-empirical many-body (MB) potentials. The authors studied the propagation of the elastic field in the vicinity of the GB and show how the sliding or decohesion shifts influence the penetration of the elastic field inside the grain. read less NOT USED (low confidence) J. Jiménez‐Sáez, J. Domínguez-Vázquez, Pérez-Martı́n A., and Jiménez-Rodrı́guez J. J., “A molecular dynamics study of Ni/Cu(001) interfaces,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2002. link Times cited: 7 NOT USED (low confidence) J. Moriarty, J. Belak, R. Rudd, P. Söderlind, F. Streitz, and L. H. Yang, “Quantum-based atomistic simulation of materials properties in transition metals,” Journal of Physics: Condensed Matter. 2002. link Times cited: 123 Abstract: We present an overview of recent work on quantum-based atomi… read moreAbstract: We present an overview of recent work on quantum-based atomistic simulation of materials properties in transition metals performed in the Metals and Alloys Group at Lawrence Livermore National Laboratory. Central to much of this effort has been the development, from fundamental quantum mechanics, of robust many-body interatomic potentials for bcc transition metals via model generalized pseudopotential theory (MGPT), providing close linkage between ab?initio electronic-structure calculations and large-scale static and dynamic atomistic simulations. In the case of tantalum (Ta), accurate MGPT potentials have been so obtained that are applicable to structural, thermodynamic, defect, and mechanical properties over wide ranges of pressure and temperature. Successful application areas discussed include structural phase stability, equation of state, melting, rapid resolidification, high-pressure elastic moduli, ideal shear strength, vacancy and self-interstitial formation and migration, grain-boundary atomic structure, and dislocation core structure and mobility. A number of the simulated properties allow detailed validation of the Ta potentials through comparisons with experiment and/or parallel electronic-structure calculations. Elastic and dislocation properties provide direct input into higher-length-scale multiscale simulations of plasticity and strength. Corresponding effort has also been initiated on the multiscale materials modelling of fracture and failure. Here large-scale atomistic simulations and novel real-time characterization techniques are being used to study void nucleation, growth, interaction, and coalescence in series-end fcc transition metals. We have so investigated the microscopic mechanisms of void nucleation in polycrystalline copper (Cu), and void growth in single-crystal and polycrystalline Cu, undergoing triaxial expansion at a large, constant strain rate - a process central to the initial phase of dynamic fracture. The influence of pre-existing microstructure on the void growth has been characterized both for nucleation and for growth, and these processes are found to be in agreement with the general features of void distributions observed in experiment. We have also examined some of the microscopic mechanisms of plasticity associated with void growth. read less NOT USED (low confidence) Y. Xu, Z. Pan, and Y. Wang, “Deposition of Small Cu and Au Clusters on Cu(001) Surface,” Modern Physics Letters B. 2001. link Times cited: 10 Abstract: Deposition of small Cu and Au clusters on a Cu(001) surface … read moreAbstract: Deposition of small Cu and Au clusters on a Cu(001) surface was studied by molecular dynamics simulation using Finnis-Sinclair tight-binding potential. The impact energy varied from 0.1 to 6.0 eV/atom. The adlayer structure was found to be dependent on the specific substrate and projectile materials. The structure rearrangement of supported clusters on the surface was observed for both Cu and Au clusters. The Cu adlayer has a good fcc structure as that of substrate. However, the nanostructure was found for Au adlayer on a Cu(001) surface. Our results are consistent with other reports that the nanostructure is mainly caused by the lattice-parameter mismatch. Besides that, the cluster size and the impact energy are the key parameters that can affect the morphology of deposited films. read less NOT USED (low confidence) C. E. Lekka, N. Papanicolaou, and G. Evangelakis, “Molecular dynamics study of the ordered Cu3Au. I. Vibrational and structural properties of the low indexed surfaces,” Surface Science. 2001. link Times cited: 18 NOT USED (low confidence) Y.-hua Wen, F.-xin Zhou, and Y.-wu Liu, “Molecular Dynamics Simulation of Microstructure of Nanocrystalline Copper,” Chinese Physics Letters. 2001. link Times cited: 8 Abstract: The microstructure of computer generated nanocrystalline cop… read moreAbstract: The microstructure of computer generated nanocrystalline coppers is simulated by using molecular dynamics with the Finnis-Sinclair potential, analysed by means of radial distribution functions, coordination number, atomic energy and local crystalline order. The influence of the grain size on the nanocrystalline structure is studied. The results reveal that as the grain size is reduced, the grain boundary shows no significant structural difference, but the grain interior becomes more disordered, and their structural difference diminishes gradually; however, the density and the atomic average energy of the grain boundary present different tendencies from those of the grain interior. read less NOT USED (low confidence) W. Tian-min, W. Bao-yi, J. Xin, G. Qiang, W. Yue-xia, and G. Fei, “Many-Body Potentials for Intermetallic TiAl Alloy and Its Point Defect Properties,” Chinese Physics Letters. 2001. link Times cited: 6 Abstract: For the intermetallic compound TiAl, the interatomic potenti… read moreAbstract: For the intermetallic compound TiAl, the interatomic potentials in the Finnis-Sinclair model were constructed by empirically fitting to the properties of L10 TiAl tetragonal phase and the pressure-volume relations. In the calculations of the point defect properties of the TiAl alloy with this potential, it was shown that the thermal concentration of anti-site defects was higher than that of other point defects. With similar formation energies, five possible interstitial configurations were stable. This model was consistent with the embedded atom method or embedded defect method and adequate for simulation of defects in the TiAl alloy. read less NOT 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 NOT 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 NOT USED (low confidence) P. Wynblatt and A. Landa, “Computer simulation of surface segregation in ternary alloys,” Computational Materials Science. 1999. link Times cited: 38 NOT USED (low confidence) T. J. Colla and H. Urbassek, “Preferential sputtering of atoms and dimers from ordered and disordered Cu3Au,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 1999. link Times cited: 13 NOT USED (low confidence) T. Konishi, K. Ohsawa, H. Abe, and E. Kuramoto, “Determination of N-body potential for Fe-Cr alloy system and its application to defect study,” Computational Materials Science. 1999. link Times cited: 19 NOT USED (low confidence) J. Moriarty, W. Xu, P. Söderlind, J. Belak, L. H. Yang, and J. Zhu, “Atomistic Simulations for Multiscale Modeling in bcc Metals,” Journal of Engineering Materials and Technology-transactions of The Asme. 1998. link Times cited: 26 Abstract: Quantum-based atomistic simulations are being used to study … read moreAbstract: Quantum-based atomistic simulations are being used to study fundamental deformation and defect properties relevant to the multiscale modeling of plasticity in bcc metals at both ambient and extreme conditions. Ab initio electronic-structure calculations on the elastic and ideal-strength properties of Ta and Mo help constrain and validate many-body interatomic potentials used to study grain boundaries and dislocations. The predicted C(capital Sigma)5 (310)[100] grain boundary structure for Mo has recently been confirmed in HREM measurements. The core structure, (small gamma) surfaces, Peierls stress, and kink-pair formation energies associated with the motion of a/2(111) screw dislocations in Ta and Mo have also been calculated. Dislocation mobility and dislocation junction formation and breaking are currently under investigation. read less NOT 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 NOT USED (low confidence) M. Duesbery and W. Xu, “The motion of edge dislocations in body-centered cubic metals,” Scripta Materialia. 1998. link Times cited: 47 NOT 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 NOT USED (low confidence) M. Duesbery and V. Vítek, “Plastic anisotropy in b.c.c. transition metals,” Acta Materialia. 1998. link Times cited: 398 NOT 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 NOT USED (low confidence) M. Hou, “A molecular dynamics evidence for enhanced cluster beam epitaxy,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 1998. link Times cited: 20 NOT USED (low confidence) G. Odette and B. Wirth, “A computational microscopy study of nanostructural evolution in irradiated pressure vessel steels,” Journal of Nuclear Materials. 1997. link Times cited: 133 NOT USED (low confidence) M. Hou and Z. Pan, “Comparisons between statistics of low energy collision cascades generated by full molecular dynamics and by its binary collision approximation,” Radiation Effects and Defects in Solids. 1997. link Times cited: 11 Abstract: Collision cascades in Cu, Au and Cu3Au are generated by full… read moreAbstract: Collision cascades in Cu, Au and Cu3Au are generated by full molecular dynamics (MD) and by its binary collision approximation (BCA) with the Marlowe program. Cu and Au primaries have 1 keV initial energy. The same Moliere repulsive potential is used in both models for close encounters. In the MD model, this potential is carefully splined to the pair component of the N-body potential developed by Ackland and Vitek. In the BCA, this N-body interaction is roughly modeled by a constant isotropic 4 eV binding energy of the target atoms to their rest positions. Time distributions of the number of atoms moving with a total energy higher than a threshold value E d are compared and discussed. Recoil range distributions during the cascade development are discussed as well. The agreement between MD and BCA is fairly good in all cases for E d larger than about 3 eV. In the case of smaller E d-values, the BCA may result in an overestimate of the number of moving atoms in the late development of the cascades.... read less NOT 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 NOT 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 NOT USED (low confidence) A. Mazzone, “Molecular dynamics simulations of sequential deposition of metallic superlattices,” Applied Physics A. 1996. link Times cited: 2 NOT USED (low confidence) Z. Lu, B. M. Klein, and A. Zunger, “Atomic short-range order and alloy ordering tendency in the Ag-Au system,” Modelling and Simulation in Materials Science and Engineering. 1995. link Times cited: 11 Abstract: Accurate information of energetics is essential to map out t… read moreAbstract: Accurate information of energetics is essential to map out the temperature versus composition phase diagram of a binary substitutional A1-xBx alloy. Since it is computationally prohibitive to calculate the total energies of all 2N configurations obtained by occupying N sites by A and B atoms, we map instead the ab initio calculated total energies of only O(10) simple structures (with read less NOT USED (low confidence) G. Ackland, S. J. Wooding, and D. Bacon, “Defect, surface and displacement-threshold properties of α-zirconium simulated with a many-body potential,” Philosophical Magazine. 1995. link Times cited: 134 Abstract: A many-body interatomic potential has been developed for the… read moreAbstract: A many-body interatomic potential has been developed for the h.c.p. metal α-zirconium using the same methodology as that used by Ackland for α-titanium. The repulsive pair part of the potential has been constructed so that the model can be employed for simulating atomic collisions. The favoured self-interstitial configurations are the 〈1120〉 crowdion and split defects, and they are highly mobile in the basal plane. The energy of surfaces is not strongly dependent on the crystallographic orientation, and the I2 stacking fault on the basal plane is not stable. The displacement threshold energy in a crystal at 0 K exhibits a similar orientation dependence to that computed recently for α-titanium by Bacon et al. and has the same minimum of 27·5 eV along the 〈1120〉 directions, but the mean value of 55 eV averaged over all orientations is higher than that of 30 eV in titanium. read less NOT 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 NOT USED (low confidence) H. Deng and D. Bacon, “Simulation of low energy displacement processes in a dilute cu-au alloy,” Radiation Effects and Defects in Solids. 1994. link Times cited: 0 Abstract: Research into displacement cascade processes in alloy system… read moreAbstract: Research into displacement cascade processes in alloy systems has received little attention, yet is potentially of interest because issues such as the effect of solutes on the displacement threshold and the defect distribution and movement in cascades are important. As part of a wider study, we have initially considered the minor substitutional solute Au in a Cu matrix, and have used molecular dynamics to investigate the properties of point defects, the threshold displacement energy Ed, and temporal and spatial distribution of defects in low-energy (≤500 eV) displacement cascades. The results show that the influence of the solute on the properties of defects is important and that Ed is dramatically different from its form in pure copper. In comparison with pure copper, the recoil of the Au solute gives rise to a higher peak at longer times in the number of displaced atoms in the generation of a displacement cascade. The influence of this on defect density in the cascade and the final number and a... read less NOT USED (low confidence) H. Gades and H. Urbassek, “Surface binding energies of alloys: a many-body approach,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 1994. link Times cited: 27 NOT USED (low confidence) C. L. Kelchner, D. Halstead, L. S. Perkins, N. M. Wallace, and A. Depristo, “Construction and evaluation of embedding functions,” Surface Science. 1994. link Times cited: 88 NOT USED (low confidence) D. Bacon, H. Deng, and F. Gao, “Computer simulation of threshold displacement events in alloys,” Journal of Nuclear Materials. 1993. link Times cited: 16 NOT USED (low confidence) M. Breeman and D. Boerma, “ATOMIC MOBILITIES ON A STEPPED CU(100) SURFACE,” Surface Science. 1993. link Times cited: 9 NOT USED (low confidence) G. Ackland, “Theoretical study of titanium surfaces and defects with a new many-body potential,” Philosophical Magazine. 1992. link Times cited: 150 Abstract: It is shown that any force model using short-range pair-func… read moreAbstract: It is shown that any force model using short-range pair-functional interactions can only have three independent h.c.p. elastic constants. Empirical data show that these elastic properties are nearly realized in a number of materials. A new parametrization of a Finnis-Sinclair-type many-body potential for titanium is presented using these relations. Particular care is taken to describe the anisotropy of the shear constants and the deviation of the c/a lattice parameter ratio from ideal, while maintaining smooth monotonic functions. Energies, stresses and reconstruction modes of various low-index surfaces are calculated and general rules for surface stability are proposed. Various stacking faults on the basal and pyramidal plane are investigated. read less NOT USED (low confidence) W. Wallace and G. Ackland, “Calculated energies and relaxations of the low-index planes of ordered Cu3Au,” Applied Surface Science. 1992. link Times cited: 29 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) V. Vítek and S. P. Chen, “Modeling of grain boundary structures and properties in intermetallic compounds,” Scripta Metallurgica Et Materialia. 1991. link Times cited: 43 NOT USED (low confidence) H. Rafii-Tabar and A. Sulton, “Long-range Finnis-Sinclair potentials for f.c.c. metallic alloys,” Philosophical Magazine Letters. 1991. link Times cited: 256 Abstract: Many-body, long-range potentials of a Finnis-Sinclair type a… read moreAbstract: Many-body, long-range potentials of a Finnis-Sinclair type are formulated for the atomistic description of binary f.c.c. metallic alloys. These potentials are generalizations of the scheme constructed by Sutton and Chen (1990), for the atomistic modelling of f.c.c. elemental metals. The parameters for the alloy potentials are obtained directly from the parameters for the elemental metals, without any further adjustable fitting. Lattice parameters, elastic constants and enthalpy of formation of 45 binary, random f.c.c. alloys are calculated. read less NOT USED (low confidence) G. Ackland and G. Bonny, “Interatomic Potential Development,” Comprehensive Nuclear Materials. 2020. link Times cited: 4 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) G. Ackland, “1.10 – Interatomic Potential Development.” 2012. link Times cited: 10 NOT USED (low confidence) A. Khoei, M. J. A. Qomi, M. Kazemi, and A. Aghaei, “An investigation on the validity of Cauchy–Born hypothesis using Sutton-Chen many-body potential,” Computational Materials Science. 2009. link Times cited: 43 NOT USED (low confidence) R. Sahara, H. Mizuseki, K. Ohno, and Y. Kawazoe, “Thermodynamic Properties of Materials Using Lattice-Gas Models with Renormalized Potentials.” 2008. link Times cited: 2 NOT USED (low confidence) C. Woodward, “Plasticity at the Atomic Scale: Parametric, Atomistic, and Electronic Structure Methods.” 2005. link Times cited: 2 NOT USED (low confidence) M. Caturla, A. G. Martí, J. Jiménez-Rodríguez, J.-C. J. Saez, and Pérez-Martı́n M., “Molecular Dynamics Simulations of Energy Deposition in Solids,” Advances in Quantum Chemistry. 2004. link Times cited: 4 NOT USED (low confidence) E. Zhurkin et al., “Atomic scale modelling of supported and assembled nanoparticles,” MRS Proceedings. 2000. link Times cited: 0 Abstract: The properties of elemental and bimetallic free, supported a… read moreAbstract: The properties of elemental and bimetallic free, supported and assembled nanoclusters are modeled at the atomic scale and the models are discussed on the basis of experimental observations. This way, the memory of some free cluster properties in nanostructured materials may be evaluated. The combination of molecular statics with High Resolution Transmission Electron Microscopy (HRTEM) allows to predict fine detail of the lattice relaxation of a truncated octahedral gold cluster deposited on MgO. Metropolis Monte Carlo (MC) predicts that a lattice mismatch may contribute to disordering in deposited Cu3Au nanoclusters. In both Cu-Au and Ni-Al free clusters, offset of equilibrium stoichiometry may result in segregation of Au or Al at the cluster surface. An ordered stoichiometric core is surrounded by a disordered mantle where the excess species resides. Different modeling methods predict different nanometer scale textures. Therefore, cluster assembled Ni3Al alloys formed by condensation and pressing are modeled in two different ways. Both make use of a combination of Molecular Dynamics and MC. Whatever the model nanostructure, the segregation properties of free clusters remain in the nanostructured material. This segregation is one possible cause that can inhibit the formation of a metastable martensitic phase as observed in bulk Ni-Al alloys. The occurrence of vacancy clusters and voids is hardly identified by HRTEM. On the other hand, their distribution and sizes are sensitive to the nanostructure modeling. Therefore, a new characterization method is developed, which combines positron lifetime spectroscopy with the calculation of positron lifetimes from selected areas of the model samples. read less NOT USED (low confidence) K. Ohno, K. Esfarjani, and Y. Kawazoe, “Monte Carlo Methods.” 1999. link Times cited: 2 NOT USED (low confidence) K. Ohno, K. Esfarjani, and Y. Kawazoe, “Empirical Methods and Coarse-Graining.” 1999. link Times cited: 0 NOT USED (low confidence) A. Aslanides, M. Hayoun, and V. Pontikis, “Atomic structure of low-index and (11n) surfaces in ordered Cu3Au,” Surface Science. 1997. link Times cited: 12 NOT USED (low confidence) V. Vítek, A. Girshick, R. Siegl, H. Inui, and M. Yamaguchi, “Atomic Structure and Properties of Dislocations and Interfaces in Two-Phase TiAl Compounds.” 1997. link Times cited: 6 NOT USED (low confidence) V. Vítek, “Atomistic Studies Of The Structure Of Grain Boundaries and Dislocations.” 1996. link Times cited: 12 NOT USED (low confidence) A. Girschick and V. Vítek, “An atomistic study of dislocations controlling the deformation behavior of TiAl,” MRS Proceedings. 1994. link Times cited: 0 Abstract: Atomistic studies of dislocation cores in a model TiAl compo… read moreAbstract: Atomistic studies of dislocation cores in a model TiAl compound (L1{sub 0}) carried out using Finnis-Sinclair type many body potentials are presented. Two different core configurations, one planar and the other non-planar, were found for both 1/2 {l_angle}110] ordinary dislocations and {l_angle}101] super dislocations while a core containing a microtwin was found in the case of the 1/2[11{bar 2}] dislocation. The impact of these core structures upon the plastic behavior of PST and single-phase TiAl crystals is discussed. read less NOT USED (low confidence) F. Gao, D. Bacon, and G. Ackland, “Point-defect and threshold displacement energies in Ni3Al I. Point-defect properties,” Philosophical Magazine. 1993. link Times cited: 128 Abstract: The energy and volume change associated with the creation of… read moreAbstract: The energy and volume change associated with the creation of point defects in Ni3Al have been calculated by computer simulation using a modified version of the many-body potentials of Vitek, Ackland and Cserti. The potentials have been adjusted to provide a better description of the interaction between atoms at separations inside the normal nearest-neighbour spacing. This region is important for interstitial properties and the interaction of atoms in displacement events associated with radiation damage. The properties of point defects in the pure metals Al and Ni are in good agreement with known values. For Ni3Al, the properties of the Ni defects are very close to those found by Caro, Victoria and Averback with the embedded-atom potentials for Ni3Al of Foiles and Daw, and the most stable interstitial, in particular, is the Ni-Ni⟨100⟩ dumbbell centred on a Ni site in the {100} planes which contain only Ni atoms. For the Al and antisite defects, however, the model used here gives different results.... read less NOT 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 NOT USED (low confidence) V. Vítek, “Structure of dislocation cores in metallic materials and its impact on their plastic behaviour,” Progress in Materials Science. 1992. link Times cited: 194 NOT USED (low confidence) V. Vítek, G. Ackland, and J. Cserti, “Atomistic Modeling of Extended Defects in Metalic Alloys: Dislocations and Grain Boundaries in Ll2 Compounds,” MRS Proceedings. 1990. link Times cited: 32 Abstract: Extended defects, such as dislocations and grain boundaries,… read moreAbstract: Extended defects, such as dislocations and grain boundaries, control a wide variety of material properties and their atomic structure is often a governing factor. A necessary precursor for modeling of these structures is a suitable description of atomic interactions. We present here empirical many-body potentials for alloys which represent a very simple scheme for the evaluation of total energies and yet reflect correctly the basic physical features of the alloy systems modeled. As examples of atomistic studies we show results of calculations of the core structures of screw dislocations in Li2 compounds. The same potentials have also been used to calculate structures of grain boundaries in these compounds. The deformation and fracture behavior of L12 alloys is then discussed in the light of grain boundary and dislocation core studies. read less NOT USED (low confidence) V. Vítek, Y. Sodani, and J. Cserti, “From Dislocation Cores to high Temperature Strain rate Effects in L1 2 Compounds,” MRS Proceedings. 1990. link Times cited: 3 NOT USED (low confidence) M. Khantha, V. Vítek, and D. Pope, “Dislocation Core Structures and Mechanical Behavior of DO 22 Type Alloys,” MRS Proceedings. 1990. link Times cited: 0 NOT USED (high confidence) D. Shyrokorad and G. V. Kornich, “The influence of bombarding particle size on the intensity of the core-shell cluster formation,” 2017 IEEE 7th International Conference Nanomaterials: Application & Properties (NAP). 2017. link Times cited: 1 Abstract: The 100 ps evolution of free bimetal clusters after Ar1 and … read moreAbstract: The 100 ps evolution of free bimetal clusters after Ar1 and Ar13 impacts with energies from 100 eV to 1400 eV is performed. The target clusters consisted of two 195-atom parts of two pairs of elements: Cu-Bi and Cu-Au. The formation of core-shell structure with Cu core and Bi shell with different intensity depending on the argon particle energy is identified while practically uniform mixing of Cu and Au atoms in the Cu-Au clusters is observed. In addition, the sputtering effect with thermal yield is much intensive for Ar13 cluster bombardment of both Cu-Au and Cu-Bi clusters. Thus we expect the possibilities of control of core-shell cluster creation rate and shell density by applying the bombarding particles of different sizes and energies. read less NOT USED (high confidence) D. Shyrokorad and G. V. Kornich, “Simulation of Collision Stage of Evolution of Bipartite Bimetal Clusters under Impact of Low-Energy Argon Dimers,” Metallofizika I Noveishie Tekhnologii. 2017. link Times cited: 3 NOT USED (high confidence) B. Gonzalez-Ferreiro, I. Romero, and M. Ortiz, “A numerical method for the time coarsening of transport processes at the atomistic scale,” Modelling and Simulation in Materials Science and Engineering. 2016. link Times cited: 6 Abstract: We propose a novel numerical scheme for the simulation of sl… read moreAbstract: We propose a novel numerical scheme for the simulation of slow transport processes at the atomistic scale. The scheme is based on a model for non-equilibrium statistical thermodynamics recently proposed by the authors, and extends it by formulating a variational integrator, i.e. a discrete functional whose optimality conditions provide all the governing equations of the problem. The method is employed to study surface segregation of AuAg alloys and its convergence is confirmed numerically. read less NOT USED (high confidence) D. V. Shirokorad, G. V. Kornich, and S. Buga, “Molecular dynamics simulation of bipartite bimetallic clusters under low-energy argon ion bombardment,” Physics of the Solid State. 2016. link Times cited: 6 NOT USED (high confidence) G. Venturini, K. G. Wang, I. Romero, M. P. Ariza, and M. Ortiz, “Atomistic long-term simulation of heat and mass transport,” Journal of The Mechanics and Physics of Solids. 2014. link Times cited: 38 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) L. Zhang, E. Martínez, A. Caro, X.-Y. Liu, and M. Demkowicz, “Liquid-phase thermodynamics and structures in the Cu–Nb binary system,” Modelling and Simulation in Materials Science and Engineering. 2013. link Times cited: 37 Abstract: An embedded atom method (EAM) interatomic potential is const… read moreAbstract: An embedded atom method (EAM) interatomic potential is constructed to reproduce the main topological features of the experimental equilibrium phase diagram of the Cu–Nb system in both solid and liquid states. The potential is fitted to composition-dependent enthalpies of mixing for bcc and fcc random solid solutions obtained from first-principles calculations at 0 K. Compared with two other EAM Cu–Nb potentials in the literature, the phase diagram of the current potential shows better agreement with the experimental phase diagram. Our potential predicts that the Cu–Nb liquid phase at equilibrium is compositionally patterned over lengths of about 2.3 nm. The newly constructed potential may be used to study the effect of liquid thermodynamics and structure on properties of binary systems, such as radiation-induced mixing. 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) 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) O. Yermolenko, G. V. Kornich, and S. Buga, “Molecular dynamics simulation of the low-energy interaction between Cun@C60 endofullerenes and the surface of a copper crystal,” Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques. 2012. link Times cited: 0 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) T. L. Hoang, A. Arsenlis, H. J. Lee-Voigt, D. Chrzan, and B. Wirth, “Atomistic study of Eshelby’s inclusion and inhomogeneity problems in a model bcc crystal,” Modelling and Simulation in Materials Science and Engineering. 2011. link Times cited: 3 Abstract: Finnis–Sinclair N-body potentials for alloy systems comprise… read moreAbstract: Finnis–Sinclair N-body potentials for alloy systems comprised of W and generic materials having various degrees of lattice misfit or modulus misfit to W are developed for subsequent studies of the influence of these precipitate–matrix property misfits on the interaction between precipitates and lattice defects or dislocations. In this work, molecular statics simulations employing the constructed potentials are carried out to investigate elastic states of the isotropic media containing the coherent misfit spherical precipitates. The results obtained are juxtaposed with equivalent Eshelby's inclusion and inhomogeneity solutions derived from elasticity theory to evaluate agreements between the two methods and the performance of the potentials. The results show that atomistic simulations yield good agreement with continuum models. For the case of precipitate with lattice misfit, agreement between the two approaches can be improved by taking into account the precipitate–matrix interface effect. Deviation between the two methods is also observed when the elastic modulus misfit precipitate becomes small in size. read less NOT USED (high confidence) D. Duffy, “Modelling materials for fusion power,” International Materials Reviews. 2011. link Times cited: 12 Abstract: Fusion has the potential for delivering safe, clean, low car… read moreAbstract: Fusion has the potential for delivering safe, clean, low carbon power; however, significant scientific and engineering hurdles must first be overcome. One such hurdle is the design of materials that will withstand the harsh conditions. The materials which line the vessel walls will experience exceptionally high heat and particle fluxes, which will gradually erode the materials and contaminate the plasma. The deuterium–tritium fusion reaction will produce high energy neutrons, which will create defects and transmutation reactions in the vessel walls. These defects, along with the transmutation gasses, evolve over time and change the microstructure and properties of the material. In order to design suitable materials for fusion, the radiation damage, and its evolution over time, must be understood and evaluated for a broad class of materials. Modelling has a vital role to play because it can provide details about processes that occur on length and timescales that are inaccessible to experiment. In this review, the challenges that face designers of fusion power plants are discussed. The modelling techniques that are used to model radiation effects are described and the links between modelling and experiment are discussed. The review concludes with a discussion about the future direction for fusion materials research. read less NOT USED (high confidence) Z. Peng and S. Chen, “Effects of surface roughness and film thickness on the adhesion of a bioinspired nanofilm.,” Physical review. E, Statistical, nonlinear, and soft matter physics. 2011. link Times cited: 43 Abstract: Inspired by the gecko's climbing ability, adhesion betw… read moreAbstract: Inspired by the gecko's climbing ability, adhesion between an elastic nanofilm with finite length and a rough substrate with sinusoidal roughness is studied in the present paper, considering the effects of substrate roughness and film thickness. It demonstrates that the normal adhesion force of the nanofilm on a rough substrate depends significantly on the geometrical parameters of the substrate. When the film length is larger than the wavelength of the sinusoidal roughness of the substrate, the normal adhesion force decreases with increasing surface roughness, while the normal adhesion force initially decreases then increases if the wavelength of roughness is larger than the film length. This finding is qualitatively consistent with a previously interesting experimental observation in which the adhesion force of the gecko spatula is found to reduce significantly at an intermediate roughness. Furthermore, it is inferred that the gecko may achieve an optimal spatula thickness not only to follow rough surfaces, but also to saturate the adhesion force. The results in this paper may be helpful for understanding how geckos overcome the influence of natural surface roughness and possess such adhesion to support their weights. read less NOT USED (high confidence) H. Sheng, M. Kramer, A. Cadien, T. Fujita, and M. Chen, “Highly optimized embedded-atom-method potentials for fourteen fcc metals,” Physical Review B. 2011. link Times cited: 387 Abstract: Highly optimized embedded-atom-method (EAM) potentials have … read moreAbstract: Highly optimized embedded-atom-method (EAM) potentials have been developed for 14 face-centered-cubic (fcc) elements across the periodic table. The potentials were developed by fitting the potential-energy surface (PES) of each element derived from high-precision first-principles calculations. The as-derived potential-energy surfaces were shifted and scaled to match experimental reference data. In constructing the PES, a variety of properties of the elements were considered, including lattice dynamics, mechanical properties, thermal behavior, energetics of competing crystal structures, defects, deformation paths, liquid structures, and so forth. For each element, the constructed EAM potentials were tested against the experiment data pertaining to thermal expansion, melting, and liquid dynamics via molecular dynamics computer simulation. The as-developed potentials demonstrate high fidelity and robustness. Owing to their improved accuracy and wide applicability, the potentials are suitable for high-quality atomistic computer simulation of practical applications. read less NOT USED (high confidence) M. J. A. Qomi, A. Aghaei, and A. Khoei, “Multi‐scale modeling of surface effect via the boundary Cauchy–Born method,” International Journal for Numerical Methods in Engineering. 2011. link Times cited: 29 Abstract: In this paper, a novel multi‐scale approach is developed for… read moreAbstract: In this paper, a novel multi‐scale approach is developed for modeling of the surface effect in crystalline nano‐structures. The technique is based on the Cauchy–Born hypothesis in which the strain energy density of the equivalent continua is calculated by means of inter‐atomic potentials. The notion of introducing the surface effect in the finite element method is based on the intrinsic function of quadratures, called as an indicator of material behavior. The information of quadratures is derived by interpolating the data from probable representative atoms in their proximity. The technique is implemented by the definition of reference boundary CB elements, which enable to capture not only the surface but also the edge and corner effects. As the surface effect is important in small‐scale simulation, the relative number of boundary CB elements increases which leads to predomination of boundary effects in the model. In order to implement the equivalent continua in boundary value problems, the updated‐Lagrangian formulation of nonlinear finite element is derived. The numerical simulation of the proposed model together with the direct comparison with fully atomistic model indicates that the technique provides promising results for facile modeling of boundary effects and investigating its effect on the mechanical response of metallic nano‐scale devices. Copyright © 2010 John Wiley & Sons, Ltd. read less NOT USED (high confidence) B. Zhu, B. Zhu, Y. Wang, Z. Pan, D. Cheng, and M. Hou, “Nanowire formation by coalescence of small gold clusters inside
carbon nanotubes,” The European Physical Journal D. 2010. link Times cited: 9 NOT USED (high confidence) B. Henz, T. Hawa, and M. Zachariah, “Molecular Dynamics Simulation of the Kinetic Reaction of Nickel and Aluminum Nanoparticles.” 2010. link Times cited: 1 Abstract: : Molecular dynamics simulations are used to simulate the ki… read moreAbstract: : Molecular dynamics simulations are used to simulate the kinetic reaction of nickel (Ni) and aluminum (Al) particles at the nanometer scale. The effect of particle size on reaction time and temperature for separate nanoparticles is considered as a model system for a powder metallurgy system. Coated nanoparticles in the form of Ni-coated Al nanoparticles and Al-coated Ni nanoparticles are also analyzed as a model for nanoparticles embedded within a matrix. The differences in melting temperature and phase change behavior, e.g., the volumetric expansion of Al between Al and Ni is expected to produce differing results for the coated nanoparticle systems. For instance, the volumetric expansion of Al upon melting is expected to produce large tensile stresses and possibly rupture in the Ni shell for Ni-coated Al. Simulation results showed that the sintering time for separate and coated nanoparticles was nearly linearly dependent upon the number of atoms or volume of the sintering nanoparticles. We also found that nanoparticle size and surface energy was an important factor in determining the adiabatic reaction temperature for both systems at nanoparticle sizes of less than 10 nm in diameter. read less NOT USED (high confidence) Y. Tang, Z. Zheng, M. Xia, and Y.-long Bai, “Mechanisms underlying two kinds of surface effects on elastic constants,” Acta Mechanica Solida Sinica. 2009. link Times cited: 3 NOT USED (high confidence) R. Gröger and V. Vitek, “Directional versus central-force bonding in studies of the structure and glide of 1/2⟨111⟩ screw dislocations in bcc transition metals,” Philosophical Magazine. 2009. link Times cited: 33 Abstract: In this paper, we address the differences between Finnis–Sin… read moreAbstract: In this paper, we address the differences between Finnis–Sinclair potentials and bond-order potentials (BOPs) when studying 1/2⟨111⟩ screw dislocations in bcc transition metals, specifically Mo and W. These two types of potentials differ in that the former is central-force, whereas the latter include angular bonding. The cores of 1/2⟨111⟩ screw dislocations have two variants, one invariant with respect to the ⟨101⟩ diad and the other not. Hence, the latter core is degenerate. The BOPs always lead to the invariant type, whereas for Finnis–Sinclair potentials both variants occur. However, the symmetry of the core does not play a decisive role in the glide of dislocations. It is the description of interatomic forces that governs both the core structure and the glide behaviour of dislocations. The general characteristics of dislocation glide, the twinning–antitwinning asymmetry and a lower Peierls stress for tension than compression are the same for both types of potentials. Whereas the results obtained with BOPs are similar for the two cases studied, Finnis–Sinclair potentials lead to a broader variety. Particularly, the slip plane at 0 K is always {110} for BOPs but it is either {110} or {112} for Finnis–Sinclair potentials. The reason is that, in the latter case, the core configuration and core transformations are less constrained than in the former case. Hence, in bcc transition metals the BOPs are a more reliable description of atomic interactions than Finnis–Sinclair potentials, but when the d band does not play any important role, the Finnis–Sinclair potentials are fully applicable. read less NOT USED (high confidence) B. Henz, T. Hawa, and M. Zachariah, “Molecular dynamics simulation of the kinetic sintering of Ni and Al nanoparticles,” Molecular Simulation. 2009. link Times cited: 47 Abstract: The kinetic sintering of Ni and Al nanoparticles is consider… read moreAbstract: The kinetic sintering of Ni and Al nanoparticles is considered using molecular dynamics simulations. We report on the effects of nanoparticle size on sintering temperature and time, with results showing that surface energy has a slight effect on both results. The effect of surface energy on combustion temperature is limited to nanoparticles of less than 10 nm in diameter. An analysis of the various alloys formed during sintering gives insight into the reaction process. The formation of Al-rich compounds is observed initially with a final equilibration and rapid formation of the eutectic alloy immediately preceded by melting of the Ni nanoparticle. We have observed that nanoparticle size and surface energy are both important factors in determining the adiabatic reaction temperature for this material system at nanoparticle sizes of less than 10 nm in diameter. read less NOT USED (high confidence) B. Henz, T. Hawa, and M. Zachariah, “Molecular dynamics simulation of the energetic reaction between Ni and Al nanoparticles,” Journal of Applied Physics. 2009. link Times cited: 55 Abstract: Molecular dynamics simulations are used to simulate the ener… read moreAbstract: Molecular dynamics simulations are used to simulate the energetic reaction of Ni and Al particles at the nanometer scale. The effect of particle size on reaction time and temperature for separate nanoparticles has been considered as a model system for a powder metallurgy system. Coated nanoparticles in the form of Ni-coated Al nanoparticles and Al-coated Ni nanoparticles are also analyzed as a model for nanoparticles embedded within a matrix. The differences in melting temperature and phase change behavior, e.g., the volumetric expansion of Al between Al and Ni, are expected to produce differing results for the coated nanoparticle systems. For instance, the volumetric expansion of Al upon melting is expected to produce large tensile stresses and possibly rupture in the Ni shell for Ni-coated Al. Simulation results show that the sintering time for separate and coated nanoparticles is nearly linearly dependent on the number of atoms or volume of the sintering nanoparticles. We have also found that nanoparti... read less NOT USED (high confidence) A. Aghaei, M. J. A. Qomi, M. Kazemi, and A. Khoei, “Stability and size-dependency of Cauchy–Born hypothesis in three-dimensional applications,” International Journal of Solids and Structures. 2009. link Times cited: 37 NOT USED (high confidence) G. Bonny, R. Pasianot, and L. Malerba, “Interatomic potentials for alloys: Fitting concentration dependent properties,” Philosophical Magazine. 2009. link Times cited: 26 Abstract: A detailed analysis of the embedded atom method and Finnis–S… read moreAbstract: A detailed analysis of the embedded atom method and Finnis–Sinclair formalisms is performed, showing their limitations to fit concentration dependent properties of alloys. Two empirical extensions of the former methods, so-called two-band model and concentration dependent model, are analysed in depth, and their heuristic equivalence is shown. An algorithm is proposed for the two-band model, capable of fitting concentration dependent properties of the alloy, such as mixing enthalpy and bulk modulus. The algorithm is then applied to the Fe-Cr system, deriving two interatomic potentials that closely reproduce Fe-Cr's complex mixing enthalpy. read less NOT USED (high confidence) B. Cockeram, R. Smith, K. Leonard, T. Byun, and L. Snead, “Irradiation hardening in unalloyed and ODS molybdenum during low dose neutron irradiation at 300 °C and 600 °C,” Journal of Nuclear Materials. 2008. link Times cited: 26 NOT USED (high confidence) M. Hou, O. Melikhova, and S. Pisov, “Mechanical properties of bimetallic crystalline and nanostructured nanowires.,” Faraday discussions. 2008. link Times cited: 3 Abstract: Nanowires are basic components of interconnects at the nanos… read moreAbstract: Nanowires are basic components of interconnects at the nanoscale level in electronic as well as in electromechanical devices. Presently, there is a fast growing interest in their synthesis as well as in their mechanical testing. Focused ion beams now allow machining pillars with diameters as small as a few tens of nanometres and nanoindenter systems allow measuring strains at the atomic scale and compressive stresses up to the 10 GPa range. Such pillars typically contain less than millions of atoms, which makes their modelling and the modelling of their mechanical properties at the atomic scale realistic. A few Molecular Dynamics studies are presently available, discussing deformation mechanisms in thin narrow crystalline nanowires, but the literature about nanoalloy wires and nanostructured wires, as they can be synthesized from clusters, is almost non-existent. In the latter, the dislocation activity may be inhibited, leading to specific mechanical properties. By means of large scale computations, we use Ni3A1 to discuss the mechanical properties of crystalline and nanostructured nanowires. We also compare wires to their bulk counterparts. Both isothermal and isoenergetic whereby mechanical work converts into heat in the system-deformation mechanisms are considered. The comparison between pair correlation functions, stress distributions, configuration analysis and strain stress relations capture most of the stress-induced evolution mechanisms of nanowires with different diameters and structures, including elastic properties, dislocation activity, grain rotation and boundary motion, local melting, superplasticity and fracture. A structural transition which may be martensitic is predicted for the first time at the nanoscale level, suggesting possible shape memory properties of nanoalloy nanowires. read less NOT USED (high confidence) M. Mendelev, S. Han, W. Son, G. Ackland, and D. Srolovitz, “Simulation of the interaction between Fe impurities and point defects in V,” Physical Review B. 2007. link Times cited: 56 Abstract: We report improved results of atomistic modeling of V-Fe all… read moreAbstract: We report improved results of atomistic modeling of V-Fe alloys. We introduced an electronic structure embedding approach to improve the description of the point defects in first-principles calculations, by including the semicore electrons in some V atoms those near the interstitial where the semicore levels are broadened but not those further from the point defect. This enables us to combine good accuracy for the defect within large supercells and to expand the data set of first-principles point defect calculations in vanadium with and without small amounts of iron. Based on these data, previous first-principles work, and new calculations on the alloy liquid, we fitted an interatomic potential for the V-Fe system which describes the important configurations likely to arise when such alloys are exposed to radiation. This potential is in a form suitable for molecular dynamics MD simulations of large systems. Using the potential, we have calculated the migration barriers of vacancies in the presence of iron, showing that these are broadly similar. On the other hand, MD simulations show that V self-diffusion at high temperatures and Fe diffusion are greatly enhanced by the presence of interstitials. read less NOT USED (high confidence) M. Mendelev, D. Sordelet, and M. Kramer, “Using atomistic computer simulations to analyze x-ray diffraction data from metallic glasses,” Journal of Applied Physics. 2007. link Times cited: 292 Abstract: We propose a method of using atomistic computer simulations … read moreAbstract: We propose a method of using atomistic computer simulations to obtain partial pair correlation functions from wide angle diffraction experiments with metallic liquids and their glasses. In this method, a model is first created using a semiempirical interatomic potential and then an additional atomic force is added to improve the agreement with experimental diffraction data. To illustrate this approach, the structure of an amorphous Cu64.5Zr35.5 alloy is highlighted, where we present the results for the semiempirical many-body potential and fitting to x-ray diffraction data. While only x-ray diffraction data were used in the present work, the method can be easily adapted to the case when there are also data from neutron diffraction or even in combination. Moreover, this method can be employed in the case of multicomponent systems when the data of several diffraction experiments can be combined. read less 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) P. Olsson, J. Wallenius, C. Domain, K. Nordlund, and L. Malerba, “Two-band modeling of α -prime phase formation in Fe-Cr,” Physical Review B. 2005. link Times cited: 187 Abstract: We have developed a two-band model of Fe-Cr, fitted to prope… read moreAbstract: We have developed a two-band model of Fe-Cr, fitted to properties of the ferromagnetic alloy. Fitting many-body functionals to the calculated mixing enthalpy of the alloy and the mixed interstitial ... read less NOT USED (high confidence) H. H. Kart, M. Tomak, and T. Çagin, “Thermal and mechanical properties of Cu–Au intermetallic alloys,” Modelling and Simulation in Materials Science and Engineering. 2005. link Times cited: 41 Abstract: The thermal and mechanical properties of Cu, Au pure metals … read moreAbstract: The thermal and mechanical properties of Cu, Au pure metals and their ordered intermetallic alloys of Cu3Au(L12), CuAu(L10) and CuAu3(L12) are studied by using the molecular dynamics simulation. The effects of temperature and concentration on the physical properties of CuxAu1−x are analysed. Sutton–Chen (SC) and quantum Sutton–Chen (Q-SC) many-body potentials are used. The simulation results such as cohesive energy, density, elastic constants, bulk modulus, heat capacity, thermal expansion, melting points and phonon dispersion curves are in good agreement with the available experimental data at the various temperatures. Q-SC potential parameter results are usually closer to experimental values than the ones predicted from SC potential parameters. read less NOT USED (high confidence) R. Sahara, H. Mizuseki, K. Ohno, and Y. Kawazoe, “Thermodynamic Properties of Transition Metals Using Face-Centered-Cubic Lattice Model with Renormalized Potentials,” Materials Transactions. 2005. link Times cited: 3 Abstract: The thermodynamic properties of transition metals are studie… read moreAbstract: The thermodynamic properties of transition metals are studied by introducing face-centered cubic (FCC) lattice model. In order to treatactualsystemsasquantitativelyaspossible,empiricalsecondmomentapproximation(SMA)potentialsproposedbyRosatoetal.andbyClerietal., which have been used widely for molecular dynamics (MD) simulations, are employed. To overcome shortcomings of lattice-gas modelssuch as neglecting internal entropy of the system, the potential is mapped onto FCC lattice using the renormalization technique. It is found thatthe computed linear thermal expansion coefficients agree well with the results of MD simulations.(Received January 14, 2005; Accepted March 8, 2005; Published June 15, 2005)Keywords: transition metal, lattice-gas model, thermal expansion, renormalization, potential renormalization, molecular dynamics read less NOT USED (high 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 NOT USED (high confidence) R. Sahara, H. Ichikawa, H. Mizuseki, K. Ohno, H. Kubo, and Y. Kawazoe, “Thermodynamic properties of the Cu-Au system using a face-centered-cubic lattice model with a renormalized potential.,” The Journal of chemical physics. 2004. link Times cited: 9 Abstract: A Monte Carlo simulation is carried out to study thermodynam… read moreAbstract: A Monte Carlo simulation is carried out to study thermodynamic properties of Cu-Au alloys using a face-centered-cubic (fcc) lattice-gas model. To obtain quantitatively accurate results, a Finnis-Sinclair-type potential, which has been widely used for molecular dynamics (MD) simulations, is employed. To overcome some shortcomings of lattice-gas models such as neglecting vibrational entropy, the potential is mapped onto the fcc lattice using the renormalization technique. The renormalized potential gives an improved Cu-Au phase diagram compared to the original MD potential applied directly on the lattice. read less NOT 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 NOT USED (high confidence) N. Ghoniem, E. Busso, N. Kioussis, and H.-C. Huang, “Multiscale modelling of nanomechanics and micromechanics: an overview,” Philosophical Magazine. 2003. link Times cited: 168 Abstract: Recent advances in analytical and computational modelling fr… read moreAbstract: Recent advances in analytical and computational modelling frameworks to describe the mechanics of materials on scales ranging from the atomistic, through the microstructure or transitional, and up to the continuum are reviewed. It is shown that multiscale modelling of materials approaches relies on a systematic reduction in the degrees of freedom on the natural length scales that can be identified in the material. Connections between such scales are currently achieved either by a parametrization or by a ‘zoom-out’ or ‘coarse-graining’ procedure. Issues related to the links between the atomistic scale, nanoscale, microscale and macroscale are discussed, and the parameters required for the information to be transferred between one scale and an upper scale are identified. It is also shown that seamless coupling between length scales has not yet been achieved as a result of two main challenges: firstly, the computational complexity of seamlessly coupled simulations via the coarse-graining approach and, secondly, the inherent difficulty in dealing with system evolution stemming from time scaling, which does not permit coarse graining over temporal events. Starting from the Born–Oppenheimer adiabatic approximation, the problem of solving quantum mechanics equations of motion is first reviewed, with successful applications in the mechanics of nanosystems. Atomic simulation methods (e.g. molecular dynamics, Langevin dynamics and the kinetic Monte Carlo method) and their applications at the nanoscale are then discussed. The role played by dislocation dynamics and statistical mechanics methods in understanding microstructure self-organization, heterogeneous plastic deformation, material instabilities and failure phenomena is also discussed. Finally, we review the main continuum-mechanics-based framework used today to describe the nonlinear deformation behaviour of materials at the local (e.g. single phase or grain level) and macroscopic (e.g. polycrystal) scales. Emphasis is placed on recent progress made in crystal plasticity, strain gradient plasticity and homogenization techniques to link deformation phenomena simultaneously occurring at different scales in the material microstructure with its macroscopic behaviour. In view of this wide range of descriptions of material phenomena involved, the main theoretical and computational difficulties and challenges are critically assessed. read less NOT USED (high confidence) J. Jiménez‐Sáez, J. Domínguez-Vázquez, Pérez-Martı́n A., and Jiménez-Rodrı́guez J. J., “Molecular dynamics study of a Ni/Cu(001) interface,” Nanotechnology. 2003. link Times cited: 5 Abstract: The Ni/Cu(001) metallic interface shows interesting magnetic… read moreAbstract: The Ni/Cu(001) metallic interface shows interesting magnetic properties due to the lattice misfit. Its components exhibit a misfit of 2.6% in their lattice parameters. Hence, the growing thin film–substrate interface is strained. We are interested exclusively in the solid phase formation effects; therefore, the growth kinetics effects will be avoided. This work is focused on the analysis of atomic distances and deformations in this system and on the calculation of the interface energy. It is shown how the stabilization on an atomic scale of different Ni nanocrystals set down on top of a large enough Cu(001) crystal is achieved. The adjustment between the lattice parameters of the Ni clusters on the Cu substrate is analysed. Specially, changes in the atomic distances at the interface are quantified. The main result is that the anisotropy of the structural matching causes a cubic lattice to become a tetragonal one. In addition, we carry out the energetic analysis of this interface. read less NOT USED (high confidence) J. Li, D. Liao, S. Yip, R. Najafabadi, and L. Ecker, “Force-based many-body interatomic potential for ZrC,” Journal of Applied Physics. 2003. link Times cited: 48 Abstract: A classical potential for ZrC is developed in the form of a … read moreAbstract: A classical potential for ZrC is developed in the form of a modified second-moment approximation with emphasis on the strong directional dependence of the C–Zr interactions. The model has a minimal set of parameters, 4 for the pure metal and 6 for the cross interactions, which are fitted to the database of cohesive energies of B1–, B2–, and B3–ZrC, the heat of formation, and most importantly, the atomic force constants of B1–ZrC from first-principles calculations. The potential is then extensively tested against various physical properties, none of which were considered in the fitting. Finite temperature properties such as thermal expansion and melting point are in excellent agreement with experiments. We believe our model should be a good template for metallic ceramics. read less NOT USED (high confidence) J. Jiménez‐Sáez, J. Domínguez-Vázquez, Pérez-Martı́n A., and Jiménez-Rodrı́guez J. J., “A molecular dynamics study of an Au/Cu(001) interface,” Nanotechnology. 2002. link Times cited: 9 Abstract: This work focuses on the analysis of atomic distances and de… read moreAbstract: This work focuses on the analysis of atomic distances and deformations in an Au/Cu(001) metallic interface and on the calculation of the energy of this interface. We study the possible adaptation of the atomic distances at the interface of two crystals with a considerable difference between their lattice parameters, such as found in Au and Cu. These crystals have a misfit of 12.8% of such parameters. Hence, the growing thin film-substrate interface is strained. We show how the relaxation of different substrate-cluster structures (a few monolayers) takes place on an atomic scale. We find that pseudomorphic growth is only possible when the system is a Cu cluster on top of an Au substrate. In the opposite case, Au on a Cu substrate, the system relaxes generating a network of dislocations. In particular, mean changes in the lattice parameters at the interface are quantified. In addition, we carry out the energetic analysis of these systems, which is of great interest to describe local properties such as electrical conduction. read less NOT USED (high confidence) H. Lei, Q. Hou, and M. Hou, “Effect of cluster size on Cu/Au(111) epitaxy,” Journal of Physics: Condensed Matter. 2000. link Times cited: 13 Abstract: Investigations of the size effect on the epitaxy when a Cu c… read moreAbstract: Investigations of the size effect on the epitaxy when a Cu cluster was softly deposited onto Au(111) were performed using molecular dynamics, combing the tight-binding interaction potential with electron-phonon coupling. These studies reveal that epitaxy can be obtained more easily for small clusters than for the large ones after deposition. The critical cluster size to obtain epitaxy depends strongly on the incident energy and ambient temperature. Moreover, the initial structure of the cluster is also responsible for epitaxy. Here, it is shown that the lattice distortion in the cluster-substrate interface is the most serious compared with the distortion in other layers. read less NOT USED (high confidence) T. Ochs, C. Elsässer, M. Mrovec, V. Vítek, J. Belak, and J. Moriarty, “Symmetrical tilt grain boundaries in bcc transition metals: Comparison of semiempirical with ab-initio total-energy calculations,” Philosophical Magazine A. 2000. link Times cited: 34 Abstract: Five different semiempirical total-energy methods, provided … read moreAbstract: Five different semiempirical total-energy methods, provided in the literature and applicable for atomistic simulations of extended defects in bcc transition metals, are investigated in a comparative study. The comparison is made with recent theoretical ab-initio (local-density-functional theory) and experimental (high-resolution transmission electron microscopy) studies for the specific case of the Σ = 5, (310)[001] symmetrical tilt grain boundaries (Σ = 5 STGBs) in Nb and Mo. The considered semiempirical real-space approaches based on different approximations of the tight-binding and related methods are the Finnis–Sinclair central-force potentials, non-central-force bond-order potentials recently advanced by Pettifor and co-workers, and non-central-force potentials based on the model-generalized pseudopotential theory of Moriarty. As semiempirical reciprocal-space methods, a very simple d-basis tight-binding model by Paxton and an elaborate environment dependent spd-basis orthogonal tight-binding model by Haas et al. are included in the analysis. The virtues and deficiencies of these models in their ability to predict the translation states and interfacial energies of the ∑ = 5 STGB are discussed. read less NOT USED (high confidence) G. Barrera, R. Tendler, and E. P. Isoardi, “Structure and energetics of Cu-Au alloys,” Modelling and Simulation in Materials Science and Engineering. 2000. link Times cited: 21 Abstract: The structures and energetics of Cu-Au alloys over a wide ra… read moreAbstract: The structures and energetics of Cu-Au alloys over a wide range of temperatures are studied using a combination of quasi-harmonic (QH) lattice dynamics and Monte Carlo (MC) simulations at constant temperature and constant pressure. The many-body potential used is fitted to room-temperature experimental data taking vibrational contributions into account. Transitions to the disordered phases are studied using MC simulations in which not only anisotropic deformation of the unit cell and atomic movements are allowed, but also exchange of atoms of different type is explicitly considered. Our calculations reproduce all characteristic features of the order-disorder transitions, including the characteristic peaks in the plots of heat capacity as a function of temperature. read less NOT USED (high confidence) R. Webb, M. Kerford, and A. Way, “Computer simulation of sputtering of gold targets using Sb and Sb2 ions,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 1999. link Times cited: 3 NOT USED (high confidence) B. Wang, T.-min Wang, Z. Rong, F. Gao, and Q. Gu, “Investigation of point defects in TiAl alloy,” Journal of Computer-Aided Materials Design. 1999. link Times cited: 0 NOT USED (high confidence) V. Paidar, L. Wang, M. Šob, and V. Vítek, “A study of the applicability of many-body central force potentials in NiAl and TiAl,” Modelling and Simulation in Materials Science and Engineering. 1999. link Times cited: 45 Abstract: The applicability and characteristics of the central force m… read moreAbstract: The applicability and characteristics of the central force many-body potentials of Finnis-Sinclair-type for NiAl and TiAl are investigated by studying the variation of the energy of these compounds with structural transformations that correspond to three distinct paths: tetragonal (B2L10), trigonal (B2L11) and hexagonal (B2B19). The energy was computed using both the central force potentials and the full potential linearized augmented plane waves (FLAPW) ab initio method. Comparison of these two calculations provides a means for the analysis of the efficacy of the potentials. The central force many-body potentials reproduce the results of ab initio calculations very satisfactorily for NiAl. This propounds that they are sufficient in atomistic modelling of lattice defects in this compound. For TiAl the central force potentials mimic the results of ab initio calculations qualitatively but are unable to differentiate adequately between structures with practically the same separations of the first and second neighbours. However, the present study provides a justification for the use of these potentials when investigating extended defects in which separations of the first and second nearest neighbours differ significantly from those in the L10 structure. read less NOT USED (high confidence) G. Ackland, D. Bacon, A. Calder, and T. Harry, “Computer simulation of point defect properties in dilute Fe—Cu alloy using a many-body interatomic potential,” Philosophical Magazine. 1997. link Times cited: 594 Abstract: The behaviour of copper atoms in dilute solution in α-iron i… read moreAbstract: The behaviour of copper atoms in dilute solution in α-iron is important for the microstructural changes that occur in ferritic pressure vessel steels under fastneutron irradiation. To investigate the properties of atomic defects that control this behaviour, a set of many-body interatomic potentials has been developed for the Fe—Cu system. The procedures employed, including modifications to ensure suitability for simulating atomic collisions at high energy, are described. The effect of copper on the lattice parameter of iron in the new model is in good agreement with experiment. The phonon properties of the pure crystals and, in particular, the influence of the instability of the metastable, bcc phase of copper that precipitates during irradiation are discussed. The properties of point defects have been investigated. It is found that the vacancy has lower formation and migration energy in bcc copper than in α-iron, and the self-interstitial atom has very low formation energy in this phase of coppe... read less NOT USED (high confidence) R. Siegl, M. Yan, and V. Vítek, “Atomic structures of grain boundaries in copper - bismuth alloys: ab initio and empirical modelling,” Modelling and Simulation in Materials Science and Engineering. 1997. link Times cited: 14 Abstract: A remarkable phenomenon observed in the Cu - Bi system is th… read moreAbstract: A remarkable phenomenon observed in the Cu - Bi system is the segregation-induced faceting of grain boundaries. It was found in previous studies that for grain misorientations corresponding to the usual twin in the fcc lattice the facets containing a high concentration of bismuth are boundaries which in pure copper correspond to the coherent twin boundaries. Combined atomistic modelling and high resolution electron microscopy of these facets revealed that an ordered Cu - Bi double-layer is formed in the boundary. In the present work we employ an ab initio full potential linear muffin tin orbital (FP-LMTO) method to study possible Cu - Bi compounds related to this grain boundary structure and show that this double-layer is a unique two-dimensional grain boundary structure. At the same time we further test the validity of the central-force many-body potentials which were used in previous studies by comparing the ab initio data with calculations performed using these potentials. This study demonstrates that the potentials can be used with confidence for Cu concentrations higher than 66 atom% when the Cu - Bi system exhibits metallic behaviour although alternate structures with very similar energies may be found using these potentials. 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) D. Kulp, G. Ackland, M. Šob, V. Vítek, and T. Egami, “MANY-BODY POTENTIALS FOR CU-TI INTERMETALLIC ALLOYS AND A MOLECULAR-DYNAMICS STUDY OF VITRIFICATION AND AMORPHIZATION,” Modelling and Simulation in Materials Science and Engineering. 1993. link Times cited: 17 Abstract: The authors present central force many-body potentials for t… read moreAbstract: The authors present central force many-body potentials for the Cu-Ti system which were constructed so as to reproduce a number of properties of the CuTi2 compound (tetragonal structure). The authors fitted the potentials not only to the available experimental data (equilibrium lattice parameters and enthalpy of mixing) but employed an ab initio method to determine additional data, in particular the bulk modulus. It is shown that these potentials ensure the stability of the CuTi2 crystal structure against alternate structures and changes in the c/a ratio and closely reproduce the melting temperature of CuTi2. The authors then employ these potentials in simulations of the glass transition and amorphization by irradiation and use the concept of atomic level stresses to interpret the results. read less NOT USED (high confidence) G. Venturini, “Topics in Multiscale Modeling of Metals and Metallic Alloys.” 2011. link Times cited: 6 Abstract: In a number of areas of application, the behavior of systems… read moreAbstract: In a number of areas of application, the behavior of systems depends sensitively on properties that pertain to the atomistic scale, i. e., the angstrom and femtosecond scales. However, generally the behaviors of interest are macroscopic and are characterized by slow evolution on the scale of meters and years. This broad disparity of length and time scales places extraordinary challenges in computational material science.
The overarching objective of this dissertation is to address the problem of multiple space and time scales in atomistic systems undergoing slow macroscopic evolution while retaining full atomistic detail. Our approach may be summarized as follows:
(1) The issue of accounting for finite temperature in coarse grained systems has not been solved entirely. For finite temperature systems at equilibrium, constructing an effective free energy in terms of a reduced set of atomic degrees of freedom is still an open area of research. In particular, the thermal vibrations of the missing degrees of freedom need to be accounted for. This is specially important if the aim of the simulation is to determine the dynamic properties of a system, or to allow the transmission of dynamic information between regions of different spatial discretization. To this end, we introduce a framework to simulate (spatially) coarse dynamic systems using the Quasicontinuum method (QC). The equations of motion are strictly derived from dissipative Lagrangian mechanics, which provides a classical Langevin implementation where the characteristic time is governed by the vibrations of the finest length scale in the computational cell. In order to assess the framework's ability to transmit information across scales, we study the phonon impoverish spectra in coarse regions and the resulting underestimation of thermal equilibrium properties.
(2) Atomistic simulations have been employed for the past thirty years to determine structural and thermodynamic (equilibrium) properties of solids and their defects over a wide range of temperatures and pressures. The traditional Monte Carlo (MC) and Molecular Dynamics (MD) methods, while ideally suited to these calculations, require appreciable computational resources in order to calculate the long-time averages from which properties are obtained. In order to permit a reasonably quick, but accurate determination of the equilibrium properties of interest, we present an extension of the “maximum entropy” method to build effective alloy potentials while avoiding the treatment of all the system's atomic degrees of freedom. We assess the validity of the model by testing its ability to reproduce experimental measurements.
(3) Based upon these effective potentials, we present a numerical framework capable of following the time evolution of atomistic systems over time windows currently beyond the scope of traditional atomistic methods such as Molecular Dynamics (MD) or Monte Carlo (MC). This is accomplished while retaining the underlying atomistic description of the material. We formulate a discrete variational setting in which the simulation of time-dependent phenomena is reduced to a sequence of incremental problems, each characterized by a variational principle. In this fashion we are able to study the interplay between deformation and diffusion using time steps or strain rates that are orders of magnitude larger or smaller than their MD|MC counterparts.
(4) We formulate a new class of “Replica Time Integrators” (RTIs) that allows for the two-way transmission of thermal phonons across mesh interfaces. This two-way transmission is accomplished by representing the state of the coarse region by a collection of identical copies or “replicas” of itself. Each replica runs at its own slow time step and is out-of-phase with respect to the others by one fast time step. Then, each replica is capable of absorbing from the fine region the elementary signal that is in phase with the replica. Conversely, each replica is capable of supporting --and transmitting to the fine region-- an elementary signal of a certain phase. Since fine and coarse regions evolve asynchronously in time, RTIs permit both spatial and temporal coarse graining of the system of interest. Using a combination of phase-error analysis and numerical testing we find that RTIs are convergent, and allow step waves and thermal phonons to cross mesh interfaces in both directions losslessly. read less NOT USED (definite) M. Sepulveda-Macias, N. Amigo, and G. Gutiérrez, “Onset of plasticity and its relation to atomic structure in CuZr metallic glass nanowire: A molecular dynamics study,” Journal of Alloys and Compounds. 2016. link Times cited: 17
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