Citations
This panel presents information regarding the papers that have cited the interatomic potential (IP) whose page you are on.
The OpenKIM machine learning based Deep Citation framework is used to determine whether the citing article actually used the IP in computations (denoted by "USED") or only provides it as a background citation (denoted by "NOT USED"). For more details on Deep Citation and how to work with this panel, click the documentation link at the top of the panel.
The word cloud to the right is generated from the abstracts of IP principle source(s) (given below in "How to Cite") and the citing articles that were determined to have used the IP in order to provide users with a quick sense of the types of physical phenomena to which this IP is applied.
The bar chart shows the number of articles that cited the IP per year. Each bar is divided into green (articles that USED the IP) and blue (articles that did NOT USE the IP).
Users are encouraged to correct Deep Citation errors in determination by clicking the speech icon next to a citing article and providing updated information. This will be integrated into the next Deep Citation learning cycle, which occurs on a regular basis.
OpenKIM acknowledges the support of the Allen Institute for AI through the Semantic Scholar project for providing citation information and full text of articles when available, which are used to train the Deep Citation ML algorithm.
|
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.
131 Citations (49 used)
Help us to determine which of the papers that cite this potential actually used it to perform calculations. If you know, click the .
USED (high confidence) C. Chen, M. Lai, and F. Fang, “Subsurface Deformation Mechanism in Nano-cutting of Gallium Arsenide Using Molecular Dynamics Simulation,” Nanoscale Research Letters. 2021. link Times cited: 8 USED (high confidence) J. Kim et al., “Effect of phonon confinement on the thermal conductivity of In0.53Ga0.47As nanofilms,” Journal of Applied Physics. 2018. link Times cited: 5 Abstract: Over the past few decades, significant progress has been mad… read moreAbstract: Over the past few decades, significant progress has been made to manipulate thermal transport in solids. Most of the effort has focused on reducing the phonon mean free path through boundary scattering. Herein, we demonstrate that the phonon confinement effect can also be used as a tool for managing thermal transport in solids. We measured the thermal conductivities of 10–70-nm-thick In0.53Ga0.47As nanofilms and found that the thermal conductivities decrease as the film thickness decreases. However, the reasons for this reduction differ for films with different thicknesses. The thermal conductivity of the 30- and 70-nm-thick In0.53Ga0.47As nanofilms decreases because of severe phonon boundary scattering. Our analysis indicates that phonon confinement occurs in the 10- and 20-nm-thick In0.53Ga0.47As nanofilms, which modifies phonon dispersion leading to changes in the phonon group velocity and the Debye temperature. These experimental and theoretical results could help to elucidate the phonon confinement effect in nanomaterials as well as establish a platform for understanding nanoscale thermal physics.Over the past few decades, significant progress has been made to manipulate thermal transport in solids. Most of the effort has focused on reducing the phonon mean free path through boundary scattering. Herein, we demonstrate that the phonon confinement effect can also be used as a tool for managing thermal transport in solids. We measured the thermal conductivities of 10–70-nm-thick In0.53Ga0.47As nanofilms and found that the thermal conductivities decrease as the film thickness decreases. However, the reasons for this reduction differ for films with different thicknesses. The thermal conductivity of the 30- and 70-nm-thick In0.53Ga0.47As nanofilms decreases because of severe phonon boundary scattering. Our analysis indicates that phonon confinement occurs in the 10- and 20-nm-thick In0.53Ga0.47As nanofilms, which modifies phonon dispersion leading to changes in the phonon group velocity and the Debye temperature. These experimental and theoretical results could help to elucidate the phonon confinement e... read less USED (high confidence) F. Gao, N. Chen, E. Hernández-Rivera, D. Huang, and P. Levan, “Displacement damage and predicted non-ionizing energy loss in GaAs,” Journal of Applied Physics. 2017. link Times cited: 26 Abstract: Large-scale molecular dynamics (MD) simulations, along with … read moreAbstract: Large-scale molecular dynamics (MD) simulations, along with bond-order interatomic potentials, have been applied to study the defect production for lattice atom recoil energies from 500 eV to 20 keV in gallium arsenide (GaAs). At low energies, the most surviving defects are single interstitials and vacancies, and only 20% of the interstitial population is contained in clusters. However, a direct-impact amorphization in GaAs occurs with a high degree of probability during the cascade lifetime for Ga PKAs (primary knock-on atoms) with energies larger than 2 keV. The results reveal a non-linear defect production that increases with the PKA energy. The damage density within a cascade core is evaluated, and used to develop a model that describes a new energy partition function. Based on the MD results, we have developed a model to determine the non-ionizing energy loss (NIEL) in GaAs, which can be used to predict the displacement damage degradation induced by space radiation on electronic components. The calcu... read less USED (high confidence) C. Chen, F. Meng, and J. Song, “Core structures analyses of (a+c)-edge dislocations in wurtzite GaN through atomistic simulations and Peierls–Nabarro model,” Journal of Applied Physics. 2015. link Times cited: 10 Abstract: The core structures and slip characteristics of (a+c)-edge d… read moreAbstract: The core structures and slip characteristics of (a+c)-edge dislocations on pyramidal planes in wurtzite GaN were investigated employing molecular dynamics simulations. Multiple stable core configurations are identified for dislocations along the glide and shuffle planes. The corresponding generalized-stacking-fault energy (GSFE) curves for the glide and shuffle slips are calculated. The GSFE curves, combined with the Peierls–Nabarro model, demonstrate that the shuffle slip is favored over the glide slip given the markedly lower Peierls energy and stress of the shuffle slip. Our findings also indicate that in general slip motions for (a+c)-edge dislocations are only possible at elevated temperature, and the necessity of further studies of thermally activated processes to better understand the dynamics of (a+c) dislocations in GaN. read less USED (high confidence) C. Cress, C. Bailey, S. Hubbard, D. Wilt, S. Bailey, and R. Raffaelle, “Radiation effects on strain compensated quantum dot solar cells,” 2008 33rd IEEE Photovoltaic Specialists Conference. 2008. link Times cited: 9 Abstract: The effects of alpha-particle irradiation on the current-vol… read moreAbstract: The effects of alpha-particle irradiation on the current-voltage characteristics and spectral responsivity of GaAs-based p-type / intrinsic / n-type solar cell devices containing 5-layers of InAs quantum dots (QD) grown with strain-compensation layers were investigated. The devices were subjected to ∼4.2 MeV alpha-particle irradiation and the variation in the air mass zero short circuit current, open circuit voltage, fill factor, efficiency, and spectral responsivity were monitored as function of fluence and displacement damage dose. The measured spectral responsivity values of the quantum dot solar cell at wavelengths above and below the GaAs bandgap were used to investigate the rate of degradation in the InAs QDs in comparison to that of bulk GaAs. A computational model was developed to study the effects of strain on the energy threshold for atomic displacement (knock-out energy) of indium and arsenic within an InAs QD. Using the many-body Tersoff potentials, the energy of the primary knock-on atom occupying various sites within the lattice was calculated as a function of strain. The observed increases in minimum knock-out energy and interstitial-site energy with strain suggest a potential mechanism for the increased radiation tolerance observed in Stranski-Krastanow grown QDs. read less USED (high confidence) J. Titantah, D. Lamoen, M. Schowalter, and A. Rosenauer, “Bond length variation in Ga1−xInxAs crystals from the Tersoff potential,” Journal of Applied Physics. 2007. link Times cited: 20 Abstract: In this work we show that a reparametrized Tersoff potential… read moreAbstract: In this work we show that a reparametrized Tersoff potential accurately reproduces the bond length variations observed in ternary Ga1−xInxAs mixed crystals. The reparametrization is based on accurate first-principles electronic structure calculations. Previous parametrizations of the Tersoff potential for GaAs and InAs structures, although they accurately reproduce the properties of the zinc-blende GaAs and InAs crystals, are shown to be unable to reproduce the bond length variations in these mixed crystals. In addition to correcting the bond length inconsistencies, the new set of parameters is also shown to yield the elastic constants of GaAs and InAs that agree fairly well with measurements and to reproduce accurately their respective melting temperature. read less USED (high confidence) C. Björkas, K. Nordlund, K. Arstila, J. Keinonen, V. Dhaka, and M. Pessa, “Light and heavy ion effects on damage clustering in GaAs quantum wells,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2007. link Times cited: 10 USED (high confidence) D. Chrobak, K. Nordlund, and R. Nowak, “Nondislocation origin of GaAs nanoindentation pop-in event.,” Physical review letters. 2007. link Times cited: 70 Abstract: The present Letter demonstrates a pop-in event that is cause… read moreAbstract: The present Letter demonstrates a pop-in event that is caused by a nanoindentation-induced phase transformation in GaAs, and not accompanied by any dislocation nucleation. Our computer simulations reveal the appearance of the new phase, documented by the structural correlation functions and visualization of the atomic positions. This challenges the orthodox view that the initial pop-in event reflects nucleation of dislocations or their movement, and has a bearing on materials where dislocation activity is not present. read less USED (high confidence) K. Nordlund, J. Peltola, J. Nord, J. Keinonen, and R. Averback, “Defect clustering during ion irradiation of GaAs: Insight from molecular dynamics simulations,” Journal of Applied Physics. 2001. link Times cited: 56 Abstract: Defect formation in compound semiconductors such as GaAs und… read moreAbstract: Defect formation in compound semiconductors such as GaAs under ion irradiation is not as well understood as in Si and Ge. We show how a combination of ion range calculations and molecular dynamics computer simulations can be used to predict the atomic-level damage structures produced by MeV ions. The results show that the majority of damage produced in GaAs both by low-energy self-recoils and 6 MeV He ions is in clusters, and that a clear majority of the isolated defects are interstitials. Implications of the results for suggested applications are also discussed. read less USED (low confidence) A. Moulins, R. Dugnani, and R. Zednik, “Anisotropic fracture energy and toughness of single crystal gallium arsenide by microindentation,” Engineering Fracture Mechanics. 2023. link Times cited: 0 USED (low confidence) J. Chen, Z. Hou, H. Chen, and Z.-liang Wang, “Phonon localization and resonance in thermal transport of pillar-based GaAs nanowires,” Journal of Physics: Condensed Matter. 2022. link Times cited: 2 Abstract: Exploring the possibility of nanostructures to modulate ther… read moreAbstract: Exploring the possibility of nanostructures to modulate thermal conductivity (TC) contributes to promote a deeper comprehension of phonon diffusion and transport processes with the design of thermally insulated devices with high ZT values, and the GaAs nanowires (NWs) widely used in optoelectronic and microelectronic devices exhibit nondiffusive phonon thermal transport phenomena attributed to size effects, while ignoring the wave effects of phonons. Here, we simulate the TC of pillar-based GaAs NWs using non-equilibrium molecular dynamics and Monte Carlo simulations. The spatial distribution of density of states, temperature and heat flow distribution clouds, phonon participation rate, dispersion curves and phonon transmittance of atoms were calculated to investigate the phonon thermal transport processes in pillar-based NWs. The calculation results show that the pillar-based surface reduce the TC by 16%, the TC of pristine NW increases with axial and equivalent diameter, and the TC of pillar-based NW increases nonlinearly with axial length and increases with radial length. The phonon-surface scattering intensity is enhanced by the perturbation introduced by the pillared surface with a substantial decrease in phonon transmission capacity and a break in long-wavelength phonon transport even annihilated, which leads to surface phonon localization. Nanopillars not only enhance the phonon-surface scattering intensity at low frequencies, but also reconfigure the dispersion curve to reduce the group velocity. A series of flat resonance phonon modes are generated throughout the whole spectrum due to the hybridization between the local resonance phonon modes of the nanopillar and the phonon modes of the substrate NWs, resulting in the phonon modes shifting to lower frequencies. The pillar-based surface induced surface phonon localization and local resonance phenomenon contributes to the modulation of phonon thermal transport in GaAs-based field-effect transistors. read less USED (low confidence) S.-R. Tan, J. Guo, Q. Ling, X. Yin, and X. Bai, “Atomistic understanding toward the improved scratching properties of GaAs coated with monolayer graphene,” Materials Today Communications. 2022. link Times cited: 3 USED (low confidence) B. Li, J. Li, W. Fan, T. Xuan, and J. Xu, “The Dislocation- and Cracking-Mediated Deformation of Single Asperity GaAs during Plowing Using Molecular Dynamics Simulation,” Micromachines. 2022. link Times cited: 3 Abstract: This work simulates the plowing process of a single asperity… read moreAbstract: This work simulates the plowing process of a single asperity GaAs by diamond indenter using molecular dynamics simulations. The deformation mechanism of asperity GaAs is revealed by examining the topography evolution and stress state during the plowing. This work also investigates the origin of the influence of asperity size, indenter radius and plow depth on the deformation of the asperity GaAs. We observed the initiation and propagation of cracks up to the onset of fracture and the plastic activity near the indenter, obtaining more information usually not available from planar GaAs in normal velocity plowing compared to just plastic activity. The simulations demonstrated the direct evidence of cracking in GaAs induced by plowing at an atomic level and probed the origin and extension of cracking in asperity GaAs. This finding suggests that cracking appears to be a new deformation pattern of GaAs in plowing, together with dislocation-dominated plasticity modes dominating the plowing deformation process. This work offers new insights into understanding the deformation mechanism of an asperity GaAs. It aims to find scientific clues for understanding plastic removal performed in the presence of cracking. read less USED (low confidence) Q. Kang et al., “Mechanical properties and indentation-induced phase transformation in 4H–SiC implanted by hydrogen ions,” Ceramics International. 2022. link Times cited: 4 USED (low confidence) T. Jia et al., “Simulation Study on the Defect Generation, Accumulation Mechanism and Mechanical Response of GaAs Nanowires under Heavy-Ion Irradiation,” Nanomaterials. 2022. link Times cited: 4 Abstract: Nanowire structures with high-density interfaces are conside… read moreAbstract: Nanowire structures with high-density interfaces are considered to have higher radiation damage resistance properties compared to conventional bulk structures. In the present work, molecular dynamics (MD) is conducted to investigate the irradiation effects and mechanical response changes of GaAs nanowires (NWs) under heavy-ion irradiation. For this simulation, single-ion damage and high-dose ion injection are used to reveal defect generation and accumulation mechanisms. The presence of surface effects gives an advantage to defects in rapid accumulation but is also the main cause of dynamic annihilation of the surface. Overall, the defects exhibit a particular mechanism of rapid accumulation to saturation. Moreover, for the structural transformation of irradiated GaAs NWs, amorphization is the main mode. The main damage mechanism of NWs is sputtering, which also leads to erosion refinement at high doses. The high flux ions lead to a softening of the mechanical properties, which can be reflected by a reduction in yield strength and Young’s modulus. read less USED (low confidence) T. Jia et al., “Numerical simulation of the primary displacement damage in GaAs1−xNx with low nitrogen atomic content,” Computational Materials Science. 2021. link Times cited: 1 USED (low confidence) Z. Liang, Y. Jiang, X. Gong, and H. Gong, “Atomistic modelling of the immiscible Fe–Bi system from a constructed bond order potential,” Journal of Physics: Condensed Matter. 2021. link Times cited: 2 Abstract: An analytical bond-order potential (BOP) of Fe–Bi has been c… read moreAbstract: An analytical bond-order potential (BOP) of Fe–Bi has been constructed and has been validated to have a better performance than the Fe–Bi potentials already published in the literature. Molecular dynamics simulations based on this BOP has been then conducted to investigate the ground-state properties of Bi, structural stability of the Fe–Bi binary system, and the effect of Bi on mechanical properties of BCC Fe. It is found that the present BOP could accurately predict the ground-state A7 structure of Bi and its structural parameters, and that a uniform amorphous structure of Fe100−x Bi x could be formed when Bi is located in the composition range of 26 ⩽ x < 70. In addition, simulations also reveal that the addition of a very small percentage of Bi would cause a considerable decrease of tensile strength and critical strain of BCC Fe upon uniaxial tensile loading. The obtained results are in nice agreement with similar experimental observations in the literature. read less USED (low confidence) Z. E. Oufir, H. Ramézani, N. Mathieu, S. Delpeux, and S. Bhatia, “Influence of force field used in carbon nanostructure reconstruction on simulated phenol adsorption isotherms in aqueous medium,” Journal of Molecular Liquids. 2021. link Times cited: 2 USED (low confidence) X. Zhang, H. Zhang, Z. Zong, Z. Li, and X. Chen, “From regular arrays of liquid metal nano-islands to single crystalline biatomic-layer gallium film: Molecular dynamics and first principle study,” Journal of Applied Physics. 2021. link Times cited: 0 Abstract: The two-dimensional (2D) materials provide an excellent plat… read moreAbstract: The two-dimensional (2D) materials provide an excellent platform for the study of the dimensional effect. The richer the types of 2D materials, the broader the unknown field we can explore. However, among the large number of 2D materials manufactured by humans, true single-crystalline (SC) atomically thin 2D metals are rare. The instability of SC 2D metal materials puts high demands on its fabrication process. By implementing molecular dynamics (MD) simulations, we proved that the SC biatomic-layer (BL) gallium film can be formed at the interface between two graphene layers. The Ga atoms deposited on the surface of the graphene on the copper substrate will spontaneously evolve into independent liquid nano-islands, and then cover the nano-island with a monolayer graphene. When the Ga nano-islands confined under the graphene layer are heated to 500 °C, they will expand into a BL Ga film, and finally, the entire system is cooled to room temperature to obtain the SCBL Ga film. It is found that these nano-islands are in the liquid state at ∼400 °C, but they undergo a phase transition and evolve into the solid state at ∼500°C. At the same time, the nano-islands also drop from 3D to 2D. In addition, the vertical heterostructure with moire superstructure is formed between the SCBL Ga and the top layer graphene. The calculations of the electronic properties show that the Dirac conical point of the graphene in the heterostructure is shifted below the Fermi level, which proves that SCBL Ga is able to induce semimetallic to metallic conversion in graphene, indicating SCBL Ga can be used for metal contacts in 2D devices. read less USED (low confidence) T. Jia et al., “The influence of temperature and energy on defect evolution and clustering during cascade in GaAs,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2021. link Times cited: 6 USED (low confidence) P. Fan, S. Goel, X. Luo, Y. Yan, Y. Geng, and Y. He, “Origins of ductile plasticity in a polycrystalline gallium arsenide during scratching: MD simulation study,” Applied Surface Science. 2021. link Times cited: 18 USED (low confidence) N. Chen, D. Huang, E. Heller, D. Cardimona, and F. Gao, “Atomistic simulation of displacement damage and effective nonionizing energy loss in InAs,” Physical Review Materials. 2021. link Times cited: 6 Abstract: A molecular dynamics (MD) method, along with the analytical … read moreAbstract: A molecular dynamics (MD) method, along with the analytical bond-order potential, is applied to study defect production in InAs. This potential is modified to obtain a better description for point-defect properties and is extended for proper applications in radiation damage simulation. By using this modified potential, the threshold displacement energy $({E}_{d})$, as one of the crucial parameters in radiation damage studies, is calculated over thousands of crystallographic directions for incorporating spatial anisotropy. However, the ${E}_{d}$ dependence on directions is found to be relatively weak. The defect production, clustering, and evolution in InAs are further investigated for the energies of the primary knock-on atom (PKA) ranging from 500 eV to 40 keV. A nonlinear defect production is seen with increasing PKA energy. This nonlinearity, which is associated with the direct-impact amorphization, is very distinctive for PKA energies ranging from 1 to 20 keV. Based on the damage density evaluated from molecular dynamics simulations, a theoretical model is developed for determining nonionizing energy loss (NIEL), which can be used for quantifying the electronic device degradation in a space radiation environment. The NIELs of InAs for proton, alpha, and Xe particles are calculated from the displacement threshold up to 60 MeV in comparison with available data so as to validate our model in the current study. read less USED (low confidence) Z. Tang, Y. Chen, and W. Ye, “Calculation of Surface Properties of Cubic and Hexagonal Crystals through Molecular Statics Simulations,” Crystals. 2020. link Times cited: 8 Abstract: Surface property is an important factor that is widely consi… read moreAbstract: Surface property is an important factor that is widely considered in crystal growth and design. It is also found to play a critical role in changing the constitutive law seen in the classical elasticity theory for nanomaterials. Through molecular static simulations, this work presents the calculation of surface properties (surface energy density, surface stress and surface stiffness) of some typical cubic and hexagonal crystals: face-centered-cubic (FCC) pure metals (Cu, Ni, Pd and Ag), body-centered-cubic (BCC) pure metals (Mo and W), diamond Si, zincblende GaAs and GaN, hexagonal-close-packed (HCP) pure metals (Mg, Zr and Ti), and wurzite GaN. Sound agreements of the bulk and surface properties between this work and the literature are found. New results are first reported for the surface stiffness of BCC pure metals, surface stress and surface stiffness of HCP pure metals, Si, GaAs and GaN. Comparative studies of the surface properties are carried out to uncover trends in their behaviors. The results in this work could be helpful to the investigation of material properties and structure performances of crystals. read less USED (low confidence) G. Plummer and G. Tucker, “Bond-order potentials for theTi3AlC2andTi3SiC2MAX phases,” Physical Review B. 2019. link Times cited: 12 USED (low confidence) J. Luo et al., “Segregation phenomena of As in GaAs at different cooling rates during solidification,” Materials Science in Semiconductor Processing. 2019. link Times cited: 4 USED (low confidence) Q. Chen, Y. Zhou, Z.-an Tian, T. Gao, T. Xiao, and Q. Xie, “Molecular dynamics simulation of the crystallization of liquid GaAs nanoparticles,” Modern Physics Letters B. 2019. link Times cited: 1 Abstract: The GaAs nanoparticles crystallization process was simulated… read moreAbstract: The GaAs nanoparticles crystallization process was simulated with the molecular dynamics package large-scale atomic/molecular massively parallel simulator (LAMMPS). The results show that due to the surface effect, GaAs nanoparticles have a low melting temperature and poor order, and that their atomic thermal vibration at high temperatures is more severe than that of GaAs crystals. The crystallization process of GaAs nanoparticles begins at 970 K and generally completes at 920 K. Atoms with coordination number 3 or 4 form honeycomb-like defective (111) faces of zinc-blende structure on the surface; and atoms with a higher coordination number form two-dimensional dense structures at the subsurface. read less USED (low confidence) M. Mock and K. Albe, “Modelling of dislocation-solute interaction in ODS steels: Analytic bond-order potential for the iron-yttrium system,” Journal of Nuclear Materials. 2018. link Times cited: 6 USED (low confidence) S. Mei and I. Knezevic, “Thermal conductivity of ternary III-V semiconductor alloys: The role of mass difference and long-range order,” arXiv: Materials Science. 2017. link Times cited: 6 Abstract: Thermal transport in bulk ternary III-V arsenide (III-As) se… read moreAbstract: Thermal transport in bulk ternary III-V arsenide (III-As) semiconductor alloys was investigated using equilibrium molecular dynamics with optimized Albe-Tersoff empirical interatomic potentials. Existing potentials for binary AlAs, GaAs, and InAs were optimized to obtain accurate phonon dispersions and temperature-dependent thermal conductivity. Calculations of thermal transport in ternary III-Vs commonly employ the virtual-crystal approximation (VCA), where the structure is assumed to be a random alloy and all group-III atoms (cations) are treated as if they have an effective weighted-average mass. Here, we showed that is critical to treat atomic masses explicitly, and that the thermal conductivity obtained with explicit atomic masses differs considerably from the value obtained with the average VCA cation mass. The larger the difference between the cation masses, the poorer the VCA prediction for thermal conductivity. The random-alloy assumption in the VCA is also challenged, because X-ray diffraction and transmission electron microscopy show order in InGaAs, InAlAs, and GaAlAs epi-layers. We calculated thermal conductivity for three common types of order [CuPt-B, CuAu-I, and triple-period-A (TPA)] and showed that the experimental results for In$_{0.53}$Ga$_{0.47}$As and In$_{0.52}$Al$_{0.48}$As, which are lattice matched to the InP substrate, can be reproduced in molecular dynamics simulation with 2% and 8% of random disorder, respectively. Based on our results, thermal transport in ternary III-As alloys appears to be governed by the competition between mass-difference scattering, which is much more pronounced than the VCA suggests, and the long-range order that these alloys support. read less USED (low confidence) Q. Chen, Q. Chen, Y.-chao Liang, T. Gao, Z.-an Tian, and Q. Xie, “Evolution of microstructures during rapid crystallization of liquid GaAs,” Chinese Science Bulletin. 2017. link Times cited: 1 Abstract: The technological importance of compound semiconductor GaAs … read moreAbstract: The technological importance of compound semiconductor GaAs are
increasing because of their use in optoelectronic and microelectronic
applications. Due to the high conversion efficiency and carrier mobility,
GaAs can also be applied in solar cells and the recent study upon
GaAs nanowires and their heterostructures has revealed that the conversion
efficiency of GaAs nanowire array solar cells conversion is high up
to 15.3%. Early the liquid and amorphous properties of GaAs were investigated
by employing the first-principles calculations. The emergence of semi-empirical
potential and the improvement of computer level have promoted the
research and application of molecular dynamics (MD) simulation. MD simulation has now become one of the typical modeling methods
at the molecular scale. The simulation is based on the known physical
approximation of all particles in the system to solve the equation
of motion, and obtain the atomic motion trajectory. Analytical potentials
is very important in MD simulation as it is not feasible to solve
the Hamiltonian by means of quantum-mechanical methods with huge computational
complexity. Abell-Tersoff potential function is a short-ranged bond-order
algorithm, which depends on bond lengths and bond angles and hence
accesses information about the atomic structure. So it is suitable
for simulating covalent bond species. Generally used for the IV elements
and compounds like silicon, carbon, and others, but for the III-V
compound semiconductor it is not very accurate due to the ionic bonds.
Usually the modified tersoff potential, by the addition of Coulomb
term, the modified exclusion potential and the truncation parameter,
is used to simulate such semiconductor materials. Many studies on the bulk, surface and elastic properties of GaAs
by means of MD method, are in good agreement with the experimental
results. In this paper Karsten Albe’s Tersoff potential is
adopted as it allows one to model a wide range of properties of GaAs
compound structure. GaAs has two kinds of tetrahedral crystal structure,
namely, Zinc-blende and Wurtzite, the former structure is more stable
under normal conditions. But when reduced to a nanoscale scale, Wurtzite
structure becomes stable. Different structures have distinct properties,
similar to carbon and grapheme. But so far, there is no report on
the evolution of the microstructure and the specific crystalline structure
of GaAs during crystallization under rapid cooling. In this study, MD simulation was performed for liquid GaAs at the
cooling rate 1×10 10 K/s. The pair distribution function,
the total energy per atom, the bond angle distribution function, the
dihedral angle distribution and visualization method were used to
analyze the variations of microstructure during the solidification
process. Results show that the onset temperature of crystallization
of GaAs liquid is 1460 K. The random network is the essential structural
feature of liquid. The rapidly cooled crystallization is Zinc-blende
based polycrystalline structure, with the grain boundary in a eutectic
twin structure is a layer of wurtzite structure. At temperature below
520 K, part of As atoms segregate into simple cubic structure As 8 . read less USED (low confidence) A. Johannes, H. Holland-Moritz, and C. Ronning, “Ion beam irradiation of nanostructures: sputtering, dopant incorporation, and dynamic annealing,” Semiconductor Science and Technology. 2015. link Times cited: 103 Abstract: Nanostructured materials are today subject to intense resear… read moreAbstract: Nanostructured materials are today subject to intense research, as their mesoscopic properties will enable a variety of new applications in the future. They can be grown with specific properties under equilibrium conditions by a variety of different top-down and bottom-up synthesis techniques. Subsequent modification, including doping or alloying using the highly non-equilibrium process of ion irradiation, significantly expands the potpourri of functionality of what is today an important material class. Important and newly discovered effects must be considered compared to ion irradiation of bulk or thin film counterparts, as the ion range becomes comparable to the size of the nanotructure. Here, we will review recent high fluence irradiation studies reporting on non-linear incorporation of implanted species, enhanced sputtering yields, morphological changes induced by the high thermal impact, as well as strongly enhanced dynamic annealing for such confined nanostructures. Our review will also include the concurrent and recent progress in developing new simulation tools in order to describe and quantify those newly observed effects. read less USED (low confidence) W. Ye and B. Chen, “Elastic relaxation in 3D epitaxial nanoisland with strain-dependent surface stress effect,” Journal of Crystal Growth. 2015. link Times cited: 3 USED (low confidence) S. Shi, Y. Liu, B. Deng, C.-Y. Zhang, and G. Jiang, “Geometries, stabilities, and electronic properties of small GanTi(0, ±1) (n = 1–10) clusters studied by density functional theory,” Computational Materials Science. 2014. link Times cited: 11 USED (low confidence) Y. H. Chen, H. Huang, M. Lu, Y. Q. Wu, F. Fang, and X. T. Hu, “Molecular Dynamics Simulation of the Deformation of Single Crystal Gallium Arsenide,” Applied Mechanics and Materials. 2014. link Times cited: 2 Abstract: Three-dimensional molecular dynamics (3D MD) simulation was … read moreAbstract: Three-dimensional molecular dynamics (3D MD) simulation was carried out to investigate the deformation of single crystal gallium arsenide (GaAs) during nanoindentation. Tersoff potential was used to simulate the atomistic interaction under an extremely low load of indentation. The coordination number and atomic displacement were studied and the cross-sectional profiles of the simulated indent were examined. The simulation results revealed that the lattice deformation of GaAs was influenced by polarity, showing distinct patterns on different crystalline planes. Slip band and dislocation were found to be the dominant deformation phenomena. read less USED (low confidence) J. Kioseoglou, E. Kalesaki, L. Lymperakis, T. Karakostas, and P. Komninou, “Atomic scale morphology, growth behaviour and electronic properties of semipolar 1 0 1 ̄ 3 ?> GaN surfaces,” Journal of Physics: Condensed Matter. 2013. link Times cited: 5 Abstract: First-principles calculations relating to the atomic structu… read moreAbstract: First-principles calculations relating to the atomic structure and electronic properties of { 1 0 1 ̄ 3?> } GaN surfaces reveal significant differentiations between the two polarity orientations. The ( 1 0 1 ̄ 3?> ) surface exhibits a remarkable morphological stability, stabilizing a metallic structure (Ga adlayer) over the entire range of the Ga chemical potential. In contrast, the semiconducting, cleaved surface is favoured on ( 1 0 1 3 ¯ ?> ) under extremely and moderately N-rich conditions, a Ga bilayer is stabilized under corresponding Ga-rich conditions and various transitions between metallic reconstructions take place in intermediate growth stoichiometries. Efficient growth schemes for smooth, two-dimensional GaN layers and the isolation of { 1 0 1 ̄ 3?> } material from parasitic orientations are identified. read less USED (low confidence) D. Chrobak and R. Nowak, “Nanoindentation of semiconductors: experiment and atomistic simulations,” Journal of Physics: Conference Series. 2011. link Times cited: 3 Abstract: With recent developments in advanced materials and nanostruc… read moreAbstract: With recent developments in advanced materials and nanostructures, particularly those designed for electronics, it is evident that their successful application will depend not only on their electrical properties, but also on their mechanical characteristics. Nanoindentation is a unique method for examining nanostructured materials, as it requires a small volume of the solid and probes the surface layers of particular interest. Nanoindentation of bulk semiconductor crystal structure has been frequently used to study the onset of irreversible deformation – incipient plasticity. Here we present recent experiments supported by molecular dynamics simulations that allow determination of the origin of incipient plasticity in GaAs crystals. It will be demonstrated that, as in case of silicon, plastic deformation of GaAs starts from a pressure-induced structural phase transformation. read less USED (low confidence) H. Cui, F. Luo, X.-rong Chen, and G. Ji, “First-principle calculations of the structure and elastic properties of GaAs under pressure,” Canadian Journal of Physics. 2009. link Times cited: 2 Abstract: A first-principles plane-wave method with the ultrasoft pseu… read moreAbstract: A first-principles plane-wave method with the ultrasoft pseudopotential scheme in the framework of density functional theory is performed to calculate the lattice parameters, the bulk modulus B0 an... read less USED (low confidence) H.-L. Cui, X.-rong Chen, G. Ji, and D.-Q. Wei, “Structures and phase transition of GaAs under pressure,” Chinese Physics Letters. 2008. link Times cited: 7 Abstract: A first-principles plane wave method with the ultrasoft pseu… read moreAbstract: A first-principles plane wave method with the ultrasoft pseudopotential scheme in the frame of the density functional theory (DFT) is performed to calculate the lattice parameters a and c, the bulk modulus B(0) and its pressure derivative B'(0) of the zinc-blende GaAs (ZB-GaAs), rocksalt GaAs (RS-GaAs), CsCl-GaAs, NiAs-GaAs and wurtzite GaAs (WZ-GaAs). Our results are consistent with the available experimental data and other theoretical results. We also calculate the phase transition pressures among these different phases. The results are satisfactory. read less USED (low confidence) W. Feng, S. Cui, H. Hu, and H. Liu, “First-principles study of A7 to simple cubic phase transformation in As,” Physica B-condensed Matter. 2007. link Times cited: 4 USED (low confidence) M. Müller, P. Erhart, and K. Albe, “Thermodynamics of L 1 0 ordering in FePt nanoparticles studied by Monte Carlo simulations based on an analytic bond-order potential,” Physical Review B. 2007. link Times cited: 64 Abstract: The size dependence of the order-disorder transition in FePt… read moreAbstract: The size dependence of the order-disorder transition in FePt nanoparticles with an $L{1}_{0}$ structure is investigated by means of Monte Carlo simulations based on an analytic bond-order potential for FePt. A cross parametrization for the Fe-Pt interaction is proposed, which complements existing potentials for the constituents Fe and Pt. This FePt potential properly describes structural properties of ordered and disordered phases, surface energies, and the $L{1}_{0}$ to $A1$ transition temperature in bulk FePt. The potential is applied for examining the ordering behavior in small particles. The observed lowering of the order-disorder transition temperature with decreasing particle size confirms previous lattice-based Monte Carlo simulations [M. M\"uller and K. Albe, Phys. Rev. B 72, 094203 (2005)]. Although a distinctly higher amount of surface induced disorder is found in comparison to previous studies based on lattice-type Hamiltonians, the presence of lattice strain caused by the tetragonal distortion of the $L{1}_{0}$ structure does not have a significant influence on the depression of the ordering temperature with decreasing particle size. read less USED (low confidence) D. Chrobak, A. Chrobak, and R. Nowak, “Nanoindentation of GaAs (001) Surface. A Molecular Dynamics Study,” Solid State Phenomena. 2007. link Times cited: 1 Abstract: The present paper reports molecular dynamics study of the el… read moreAbstract: The present paper reports molecular dynamics study of the elastic deformation of zinc- blende GaAs crystal by spherical diamond indenter acting on the (001) plane. The atomic displacements under field of elastic deformation result in generation of characteristic atomic structure with arms located along <110> directions. The phase transformation from zinc-blende to rock-salt GaAs structure was recognized in thin volume under indenter. read less USED (low confidence) W. Li, X. Wang, Y. Liu, S. Shim, and T. Ma, “Demonstration of unpinned GaAs surface and surface inversion with gate dielectric made of Si3N4,” Applied Physics Letters. 2007. link Times cited: 16 Abstract: The authors have measured the electrical properties of metal… read moreAbstract: The authors have measured the electrical properties of metal insulator semiconductor capacitors of GaAs, with ex situ jet-vapor-deposited Si3N4 as a gate dielectric. Unpinning of GaAs surface was demonstrated by ac conductance and capacitance-voltage (C-V) measurement; GaAs surface inversion has been demonstrated by quasistatic C-V and hysteresis C-V measurements. Hydrogen plasma predeposition treatment at 200°C has been shown to reduce interface-state density. The lowest interface-state density that the authors measured was 9×1011∕cm2∕eV at 0.57eV above EV for p-type GaAs, and the smallest hysteresis window was 100mV. read less USED (low confidence) J. Cai, N. Chen, and H.-Y. Wang, “Atomistic study of the pressure-induced phase-transition mechanism in GaAs by Mobius inversion potentials,” Journal of Physics and Chemistry of Solids. 2007. link Times cited: 13 USED (low confidence) H.-L. Cui, Z. Wei, C. Yan, and X.-R. Chen, “Structural and Thermodynamic Properties of Gallium Arsenide with Hexagonal Wurtzite Structure from First-Principles Analysis,” Chinese Physics Letters. 2007. link Times cited: 4 Abstract: A first-principles plane wave method with the ultrasoft pseu… read moreAbstract: A first-principles plane wave method with the ultrasoft pseudopotential scheme in the frame of the generalized gradient approximation (GGA) is performed to calculate the lattice parameters, the bulk modulus B0 and its pressure derivative B0′ of the hexagonal wurtzite GaAs (w-GaAs) by the Cambridge serial total energy package (CASTEP). Our calculations show that the most stable structure of the w-GaAs corresponds to the axial ratio c/a = 1.651 and the internal parameter u = 0.374, consistent with other theoretical results. Also, the thermodynamic properties of the w-GaAs are investigated from the quasi-harmonic Debye model. The dependences of the normalized lattice parameters a/a0, c/c0, the axial ratio c/a, the normalized volume V/V0, the heat capacity Cv and the thermal expansion α on pressure P and temperature T are also obtained successfully. read less USED (low confidence) K. Gärtner, “MD simulation of ion implantation damage in AlGaAs: I. Displacement energies,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2006. link Times cited: 9 USED (low confidence) D. Murdick, X. W. Zhou, and H. Wadley, “Assessment of interatomic potentials for molecular dynamics simulations of GaAs deposition,” Physical Review B. 2005. link Times cited: 22 Abstract: Computational studies of atomic assembly processes during Ga… read moreAbstract: Computational studies of atomic assembly processes during GaAs vapor deposition require interatomic potentials that are able to reasonably predict the structures and energies of a molecular arsenic vapor, a variety of elemental gallium and arsenic lattices, binary GaAs lattices, GaAs lattice defects, and 001 GaAs surfaces. These properties were systematically evaluated and compared to ab initio and experimental data for one Tersoff and two Stillinger-Weber SW GaAs interatomic potentials. It was observed that bulk and arsenic molecular properties calculated by the Tersoff parametrization matched density functional predictions and experimental observations significantly better than either of the SW parametrizations. These trends can be related to the bonding physics included in each potential format. Surface free energy calculations indicate that none of these potentials correctly predict the low-energy surface reconstructions of the GaAs 001 surface. Simulated As2 molecular bonding with gallium-rich GaAs 001 surfaces indicate a high sticking probability for SW potentials, which is in good agreement with experimental observations at low growth temperatures. However, the Tersoff parametrization resulted in an unphysically high desorption probability for As2 over a wide range of surface temperatures. read less USED (low confidence) J. Nord, K. Nordlund, J. Keinonen, and K. Albe, “Molecular dynamics study of defect formation in GaN cascades,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2003. link Times cited: 62 USED (low confidence) K. Liu, H. Wang, and X. Zhang, “Molecular Dynamics Simulation of Ductile Mode Cutting,” Springer Series in Advanced Manufacturing. 2019. link Times cited: 1 USED (low confidence) P. Kratzer, “Atomistic Simulations of Processes at Surfaces.” 2004. link Times cited: 1 USED (low confidence) K. Nordlund, J. Nord, A. Krasheninnikov, and K. Albe, “Atomic-scale simulations of radiation effects in GaN and carbon nanotubes,” MRS Proceedings. 2003. link Times cited: 0 Abstract: Gallium nitride and carbon nanotubes have received wide inte… read moreAbstract: Gallium nitride and carbon nanotubes have received wide interest in the materials research community since the mid-1990's. The former material is already in use in optoelectronics applications, while the latter is considered to be extremely promising in a wide range of materials. Common to both materials is that ion irradiation may be useful for modifying their properties. In this paper we overview our recent molecular dynamics simulations results on ion irradiation of these materials. We employ such potentials to study the basic physics of how ion irradiation affects these materials. In particular we discuss the reasons for the high radiation hardness of GaN, and the surprising nature of vacancies and interstitials in carbon nanotubes read less NOT USED (low confidence) D. Chrobak, A. Majtyka-Piłat, G. Ziółkowski, and A. Chrobak, “Interatomic Potential for InP,” Materials. 2022. link Times cited: 0 Abstract: Classical modeling of structural phenomena occurring in InP … read moreAbstract: Classical modeling of structural phenomena occurring in InP crystal, for example plastic deformation caused by contact force, requires an interatomic interaction potential that correctly describes not only the elastic properties of indium phosphide but also the pressure-induced reversible phase transition B3↔B1. In this article, a new parametrization of the analytical bond-order potential has been developed for InP. The potential reproduces fundamental physical properties (lattice parameters, cohesive energy, stiffness coefficients) of the B3 and B1 phases in good agreement with first-principles calculations. The proposed interaction model describes the reversibility of the pressure-induced B3↔B1 phase transition as well as the formation of native point defects in the B3 phase. read less NOT USED (low confidence) C. Chen, M. Lai, and F. Fang, “Study on the crack formation mechanism in nano-cutting of gallium arsenide,” Applied Surface Science. 2021. link Times cited: 26 NOT USED (low confidence) K. Hyodo, S. Munetoh, and T. Tsuchiyama, “Empirical interatomic potential for Fe-C system using original Finnis-Sinclair potential function,” Computational Materials Science. 2020. link Times cited: 3 NOT USED (low confidence) M. C. Escaño and T. Nguyen, “Does GaAs bulk lattice really expand due to defects in the low concentration regime?,” Solid State Communications. 2020. link Times cited: 2 NOT USED (low confidence) F. Gao, N. Chen, D. Huang, E. Heller, and P. Levan, “Atomic-level based non-ionizing energy loss: an application to GaAs and GaN semiconductor materials,” Optical Engineering + Applications. 2018. link Times cited: 3 Abstract: Large-scale molecular dynamics (MD) simulations, along with … read moreAbstract: Large-scale molecular dynamics (MD) simulations, along with bond-order interatomic potentials, have been employed to study defect production, clustering and their evolution within high energy displacement cascades in semiconductors. Based on the MD results, the damage density within a cascade core is evaluated, and used to describe a new energy partition function. In addition, we have further developed a model to determine the non-ionizing energy loss (NIEL) for semiconductors, which can be used to predict the displacement damage degradation induced by space radiation on electronic components. The atomic-level based NIEL model has been applied to GaAs and GaN. At low energies, the most surviving defects are single interstitials and vacancies, and only 20% of the interstitial population is contained in clusters in GaAs, but a direct-impact amorphization in GaAs occurs with a high degree of probability during the cascade lifetime for Ga PKAs (primary knock-on atoms) with energies higher than 2 keV. However, a large number of atoms will be displaced during the collisional phase with a compacted cascade volume in GaN, and consequently, a great number of displaced atoms recombine significantly with vacancies at the same time, i.e., a pseudo-metallic behavior (PMB). This leads to the result that the majority of surviving defects are just single interstitials or vacancies for all recoil energies considered with only a small number of defects forming clusters. The total number of defects simulated in GaN can be very well predicted by the simplied Norgett, Robison and Torrens (NRT) formula due to the PMB, in contrast to GaAs where the defect number becomes much larger than the NRT value. The calculated NIEL in GaN is often found smaller than that predicted by a model based on the simple Kinchin-Pease formula. The comparisons of defect creation, density and effective NIEL in GaN to those of GaAs suggest that GaN may be much more resistant to displacement damage than GaAs, and therefore, very suitable for use in high-power space-energy systems and space-probe applications. read less NOT USED (low confidence) J. Harrison, J. Schall, S. Maskey, P. Mikulski, M. T. Knippenberg, and B. Morrow, “Review of force fields and intermolecular potentials used in atomistic computational materials research,” Applied Physics Reviews. 2018. link Times cited: 99 Abstract: Molecular simulation is a powerful computational tool for a … read moreAbstract: Molecular simulation is a powerful computational tool for a broad range of applications including the examination of materials properties and accelerating drug discovery. At the heart of molecular simulation is the analytic potential energy function. These functions span the range of complexity from very simple functions used to model generic phenomena to complex functions designed to model chemical reactions. The complexity of the mathematical function impacts the computational speed and is typically linked to the accuracy of the results obtained from simulations that utilize the function. One approach to improving accuracy is to simply add more parameters and additional complexity to the analytic function. This approach is typically used in non-reactive force fields where the functional form is not derived from quantum mechanical principles. The form of other types of potentials, such as the bond-order potentials, is based on quantum mechanics and has led to varying levels of accuracy and transferability. When selecting a potential energy function for use in molecular simulations, the accuracy, transferability, and computational speed must all be considered. In this focused review, some of the more commonly used potential energy functions for molecular simulations are reviewed with an eye toward presenting their general forms, strengths, and weaknesses.Molecular simulation is a powerful computational tool for a broad range of applications including the examination of materials properties and accelerating drug discovery. At the heart of molecular simulation is the analytic potential energy function. These functions span the range of complexity from very simple functions used to model generic phenomena to complex functions designed to model chemical reactions. The complexity of the mathematical function impacts the computational speed and is typically linked to the accuracy of the results obtained from simulations that utilize the function. One approach to improving accuracy is to simply add more parameters and additional complexity to the analytic function. This approach is typically used in non-reactive force fields where the functional form is not derived from quantum mechanical principles. The form of other types of potentials, such as the bond-order potentials, is based on quantum mechanics and has led to varying levels of accuracy and transferabilit... read less NOT USED (low confidence) T. Nguyen, K. Sato, and Y. Shibutani, “Development of Fe-C interatomic potential for carbon impurities in α-iron,” Computational Materials Science. 2018. link Times cited: 10 NOT USED (low confidence) M. A. Lively, B. Holybee, M. Y. Toriyama, and J. Allain, “Massive-scale molecular dynamics of ion-irradiated III–V compound semiconductors at the onset of nanopatterning,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2017. link Times cited: 1 NOT USED (low confidence) N. Zographos, C. Zechner, I. Martín-Bragado, K. Lee, and Y. Oh, “Multiscale modeling of doping processes in advanced semiconductor devices,” Materials Science in Semiconductor Processing. 2017. link Times cited: 12 NOT USED (low confidence) A. Carapeto, A. Ferraria, S. Boufi, M. R. Vilar, and A. Rego, “Erratum to: Ion reduction in metallic nanoparticles nucleation and growth on cellulose films: Does substrate play a role?,” Cellulose. 2015. link Times cited: 8 NOT USED (low confidence) K. Fan et al., “Analytical Bond-order Potential for hcp‐Y,” Chinese Journal of Chemical Physics. 2013. link Times cited: 6 Abstract: The lattice parameters, elastic constants, cohesive energy, … read moreAbstract: The lattice parameters, elastic constants, cohesive energy, structural energy differences, as well as the properties of point defects and planar defects of hexagonal close‐packed yttrium (hcp‐Y) have been studied with ab initio density functional theory for constructing an extensive database. Based on an analytical bond-order potential scheme, empirical many‐body interatomic potential for hcp‐Y has been developed. The model is fitted to some properties of Y, e.g., the lattice parameters, elastic constants, bulk modulus, cohesive energy, vacancy formation energy, and the structural energy differences. The present potential has ability to reproduce defect properties including the self‐interstitial atoms formation energies, vacancy formation energy, divacancy binding energy, as well as the bulk properties and the thermal dynamic properties. read less NOT USED (low confidence) X. W. Zhou, R. Jones, J. Duda, and P. Hopkins, “Molecular dynamics studies of material property effects on thermal boundary conductance.,” Physical chemistry chemical physics : PCCP. 2013. link Times cited: 38 Abstract: Thermal boundary resistance (inverse of conductance) between… read moreAbstract: Thermal boundary resistance (inverse of conductance) between different material layers can dominate the overall thermal resistance in nanostructures and therefore impact the performance of the thermal property limiting nano devices. Because relationships between material properties and thermal boundary conductance have not been fully understood, optimum devices cannot be developed through a rational selection of materials. Here we develop generic interatomic potentials to enable material properties to be continuously varied in extremely large molecular dynamics simulations to explore the dependence of thermal boundary conductance on the characteristic properties of materials such as atomic mass, stiffness, and interfacial crystallography. To ensure that our study is not biased to a particular model, we employ different types of interatomic potentials. In particular, both a Stillinger-Weber potential and a hybrid embedded-atom-method + Stillinger-Weber potential are used to study metal-on-semiconductor compound interfaces, and the results are analyzed considering previous work based upon a Lennard-Jones (LJ) potential. These studies, therefore, reliably provide new understanding of interfacial transport phenomena particularly in terms of effects of material properties on thermal boundary conductance. Our most important finding is that thermal boundary conductance increases with the overlap of the vibrational spectra between metal modes and the acoustic modes of the semiconductor compound, and increasing the metal stiffness causes a continuous shift of the metal modes. As a result, the maximum thermal boundary conductance occurs at an intermediate metal stiffness (best matched to the semiconductor stiffness) that maximizes the overlap of the vibrational modes. read less NOT USED (low confidence) L. Pastewka, A. Klemenz, P. Gumbsch, and M. Moseler, “Screened empirical bond-order potentials for Si-C,” Physical Review B. 2013. link Times cited: 110 Abstract: Typical empirical bond-order potentials are short ranged and… read moreAbstract: Typical empirical bond-order potentials are short ranged and give ductile instead of brittle behavior for materials such as crystalline silicon or diamond. Screening functions can be used to increase the range of these potentials. We outline a general procedure to combine screening functions with bond-order potentials that does not require to refit any of the potential's properties. We use this approach to modify Tersoff's [Phys. Rev. B 39, 5566 (1989)], Erhart & Albe's [Phys. Rev. B 71, 35211 (2005)] and Kumagai et al.'s [Comp. Mater. Sci. 39, 457 (2007)] Si, C and Si-C potentials. The resulting potential formulations correctly reproduce brittle materials response, and give an improved description of amorphous phases. read less NOT USED (low confidence) T. Hammerschmidt, R. Drautz, and D. Pettifor, “Atomistic modelling of materials with bond-order potentials,” International Journal of Materials Research. 2009. link Times cited: 26 Abstract: The atomistic modelling of materials with effective model po… read moreAbstract: The atomistic modelling of materials with effective model potentials requires a reliable description of the breaking and making of interatomic bonds in different atomic environments. The bond-order potentials provide such a transferable description of atomic bonding while at the same time they are computationally efficient for application in large-scale atomistic simulations. We give an overview of the fundamentals of bond-order potentials and their derivation from the tight-binding electronic structure by linking the atomic structure to the electronic structure. We discuss the application of the structural energy difference theorem for studying trends in crystal phase stability and provide a brief summary of representative examples for modelling metals, hydrocarbons, and semiconductors with analytic and numerical bond-order potentials. read less NOT USED (low confidence) M. Radszuweit, M. Block, J. Hengstler, E. Schöll, and D. Drasdo, “Comparing the growth kinetics of cell populations in two and three dimensions.,” Physical review. E, Statistical, nonlinear, and soft matter physics. 2009. link Times cited: 61 Abstract: We study the kinetics of growing cell populations by means o… read moreAbstract: We study the kinetics of growing cell populations by means of a kinetic Monte Carlo method. By applying the same growth mechanism to a two-dimensional (2D) and a three-dimensional (3D) model, and making direct comparison with experimental studies, we show that both models exhibit similar behavior. Based on this we propose a method for establishment of a mapping between the 2D and 3D results. Additionally, we present an analytic approach to obtain the time evolution, and show in case of the 3D model how synchronization effects can influence the growth kinetics. Finally, we compare the results of our models to experimental data of the growth kinetics of 2D monolayers and 3D NIH3T3 xenografts in mice. read less NOT USED (low confidence) X. W. Zhou and F. Doty, “Embedded-ion method: An analytical energy-conserving charge-transfer interatomic potential and its application to the La-Br system,” Physical Review B. 2008. link Times cited: 30 NOT USED (low confidence) E. L. Gromnitskaya, O. Yagafarov, O. V. Stalgorova, V. Brazhkin, and A. Lyapin, “Pressure-driven ‘molecular metal’ to ‘atomic metal’ transition in crystalline Ga.,” Physical review letters. 2007. link Times cited: 24 Abstract: We present the ultrasonic study of gallium (Ga I) under high… read moreAbstract: We present the ultrasonic study of gallium (Ga I) under high pressure up to 1.7 GPa, including the measurements of the density and elastic properties during phase transitions to Ga II and to a liquid state. The observed large drop of both bulk and shear moduli (by 30% and 55%, correspondingly) during the phase transition to Ga II, as well as the increase of the Poisson's ratio from typically "covalent" ( approximately 0.22) to "metallic" ( approximately 0.32) values, experimentally testifies to the coexistence of a molecular and metallic behavior in Ga I and to the disappearance of the "covalency" during the transition to Ga II. A high value of the pressure derivative of the bulk modulus for Ga I and the increase in the Poisson's ratio can be associated with the weakening of the covalency in compressed Ga I and considered as a precursor of the transition to normal metal. read less NOT USED (low confidence) D. Powell, M. Migliorato, and A. Cullis, “Optimized Tersoff potential parameters for tetrahedrally bonded III-V semiconductors,” Physical Review B. 2007. link Times cited: 64 Abstract: We address the issue of accurate parametrization for the Abe… read moreAbstract: We address the issue of accurate parametrization for the Abell-Tersoff empirical potential applied to tetrahedrally bonded semiconductor materials. Empirical potential methods for structural relaxation are widely used for group IV semiconductors while, with few notable exceptions, work on III-V materials has not been extensive. In the case of the Abell-Tersoff potential parametrizations exist only for III-As and III-N, and are designed to correctly predict only a limited number of cohesive and elastic properties. In this work we show how by fitting to a larger set of cohesive and elastic properties calculated from density functional theory, we are able to obtain parameters for III-As, III-N, III-P, and III-Sb zinc blende semiconductors, which can also correctly predict important nonlinear effects in the strain. read less NOT USED (low confidence) R. Drautz, D. Murdick, D. Nguyen-Manh, X. W. Zhou, H. Wadley, and D. Pettifor, “Analytic bond-order potential for predicting structural trends across the sp-valent elements,” Physical Review B. 2005. link Times cited: 48 Abstract: An analytic interatomic bond-order potential BOP is derived … read moreAbstract: An analytic interatomic bond-order potential BOP is derived that depends explicitly on the group number of the sp-valent element. This is achieved by generalizing the previously published BOP for group-IV elements by extrapolating from half-full occupancy using a simple envelope function for the upper bound of the bond order. This interatomic potential predicts the structural trends across the sp-valent elements that are found by our tight-binding reference calculations and observed by experiment. Unlike empirical interatomic potentials this theoretically derived BOP includes the valence-dependent character of the bonding naturally within its remit. read less NOT USED (low confidence) J. Cai, X. Hu, and N. Chen, “Multiple lattice inversion approach to interatomic potentials for compound semiconductors,” Journal of Physics and Chemistry of Solids. 2005. link Times cited: 25 NOT USED (low confidence) K. Nordlund, J. Nord, and J. Keinonen, “Chemical effects in collision cascades,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2001. link Times cited: 3 NOT USED (low confidence) R. Jones, C. Weinberger, S. Coleman, and G. Tucker, “Introduction to Atomistic Simulation Methods.” 2016. link Times cited: 1 NOT USED (low confidence) G. H. Bauer, “Theoretical Limits for Solar Light Conversion.” 2015. link Times cited: 0 NOT USED (low confidence) X.-C. Li, X. Shu, Y. Liu, F. Gao, and G. Lu, “Modified analytical interatomic potential for a W–H system with defects,” Journal of Nuclear Materials. 2011. link Times cited: 100 NOT USED (high confidence) J. L. Teunissen et al., “Effect of electronic stopping in molecular dynamics simulations of collision cascades in gallium arsenide,” Physical Review Materials. 2023. link Times cited: 0 Abstract: Understanding the generation and evolution of defects induce… read moreAbstract: Understanding the generation and evolution of defects induced in matter by ion irradiation is of fundamental importance to estimate the degradation of functional properties of materials. Computational approaches used in dierent communities, from space radiation eects to nuclear energy experiments, are based on a number of approximations that, among others, traditionally neglect the coupling between electronic and ionic degrees of freedom in the description of displacements. In this work, we study collision cascades in GaAs, including the electronic stopping power for selfprojectiles in dierent directions obtained via real time Time Dependent Density Functional Theory in Molecular Dynamics simulations of collision cascades, using the recent electron-phonon model and the previously developed two-temperature model. We show that the former can be well applied to describe the eects of electronic stopping in molecular dynamics simulations of collision cascades in a multielement semiconductor and that the number of defects is considerably aected by electronic stopping eects. The results are also discussed in the wider context of the commonly used non-ionizing energy loss model to estimate degradation of materials by cumulative displacements. read less NOT USED (high confidence) G. Imbalzano and M. Ceriotti, “Modeling the Ga/As binary system across temperatures and compositions from first principles,” Physical Review Materials. 2021. link Times cited: 11 Abstract: Materials composed of elements from the third and fifth colu… read moreAbstract: Materials composed of elements from the third and fifth columns of the periodic table display a very rich behavior, with the phase diagram usually containing a metallic liquid phase and a polar semiconducting solid. As a consequence, it is very hard to achieve transferable empirical models of interactions between the atoms that can reliably predict their behavior across the temperature and composition range that is relevant to the study of the synthesis and properties of III/V nanostructures and devices. We present a machine-learning potential trained on density functional theory reference data that provides a general-purpose model for the Ga$_x$As$_{1-x}$ system. We provide a series of stringent tests that showcase the accuracy of the potential, and its applicability across the whole binary phase space, computing with ab initio accuracy a large number of finite-temperature properties as well as the location of phase boundaries. We also show how a committe model can be used to reliably determine the uncertainty induced by the limitations of the ML model on its predictions, to identify regions of phase space that are predicted with insufficient accuracy, and to iteratively refine the training set to achieve consistent, reliable modeling. read less NOT USED (high confidence) H. Mirhosseini, R. K. M. Raghupathy, S. Sahoo, H. Wiebeler, M. Chugh, and T. Kühne, “In silico investigation of Cu(In,Ga)Se2-based solar cells.,” Physical chemistry chemical physics : PCCP. 2020. link Times cited: 2 Abstract: Photovoltaics is one of the most promising and fastest-growi… read moreAbstract: Photovoltaics is one of the most promising and fastest-growing renewable energy technologies. Although the price-performance ratio of solar cells has improved significantly over recent years, further systematic investigations are needed to achieve higher performance and lower cost for future solar cells. In conjunction with experiments, computer simulations are powerful tools to investigate the thermodynamics and kinetics of solar cells. Over the last few years, we have developed and employed advanced computational techniques to gain a better understanding of solar cells based on copper indium gallium selenide (Cu(In,Ga)Se2). Furthermore, we have utilized state-of-the-art data-driven science and machine learning for the development of photovoltaic materials. In this Perspective, we review our results along with a survey of the field. read less NOT USED (high confidence) M. A. Lively, B. Holybee, M. Y. Toriyama, S. Facsko, and J. Allain, “Nonlinear compositional and morphological evolution of ion irradiated GaSb prior to nanostructure formation,” Scientific Reports. 2020. link Times cited: 2 NOT USED (high confidence) Z. Fan, Y. Wang, X. Gu, P. Qian, Y. Su, and T. Ala‐Nissila, “A minimal Tersoff potential for diamond silicon with improved descriptions of elastic and phonon transport properties,” Journal of Physics: Condensed Matter. 2019. link Times cited: 10 Abstract: Silicon is an important material and many empirical interato… read moreAbstract: Silicon is an important material and many empirical interatomic potentials have been developed for atomistic simulations of it. Among them, the Tersoff potential and its variants are the most popular ones. However, all the existing Tersoff-like potentials fail to reproduce the experimentally measured thermal conductivity of diamond silicon. Here we propose a modified Tersoff potential and develop an efficient open source code called GPUGA (graphics processing units genetic algorithm) based on the genetic algorithm and use it to fit the potential parameters against energy, virial and force data from quantum density functional theory calculations. This potential, which is implemented in the efficient open source GPUMD (graphics processing units molecular dynamics) code, gives significantly improved descriptions of the thermal conductivity and phonon dispersion of diamond silicon as compared to previous Tersoff potentials and at the same time well reproduces the elastic constants. Furthermore, we find that quantum effects on the thermal conductivity of diamond silicon at room temperature are non-negligible but small: using classical statistics underestimates the thermal conductivity by about 10% as compared to using quantum statistics. read less NOT USED (high confidence) T. Riedl et al., “Applicability of molecular statics simulation to partial dislocations in GaAs,” arXiv: Materials Science. 2019. link Times cited: 0 NOT USED (high confidence) N. Chen, S. Gray, E. Hernández-Rivera, D. Huang, P. Levan, and F. Gao, “Computational simulation of threshold displacement energies of GaAs,” Journal of Materials Research. 2017. link Times cited: 20 Abstract: Classical molecular dynamics (MD), along with a bond-order p… read moreAbstract: Classical molecular dynamics (MD), along with a bond-order potential for GaAs, has been used to study threshold displacement energies ( E _d) of Ga and As recoils. Considering the crystallographic symmetry of GaAs, recoil events are confined in four unit stereographic triangles. To investigate the displacement energy’s dependence on crystallographic orientation, more than 3600 recoil events were simulated to uniformly sample values of E _d. Various defect configurations produced at these low energy recoils and the separation distances of Frenkel pairs were quantified and outlined. For both Ga and As, the minimum, $E_{\rm{d}}^{{\rm{min}}}$ E d min , is found to be 8 eV, but the maxima, $E_{\rm{d}}^{{\rm{max}}}$ E d max , are 22 and 28 eV for Ga and As, respectively. The distribution of E _d within unit stereographic triangles indicates that E _d shows a weak dependence on the recoil directions, in contrast to other semiconductors. The average threshold displacement energy is 13 ± 1 eV, which is in excellent agreement with available experiments. read less NOT USED (high confidence) P. Kuopanportti, E. Hayward, C. Fu, A. Kuronen, and K. Nordlund, “Interatomic FeH potential for irradiation and embrittlement simulations,” Computational Materials Science. 2016. link Times cited: 18 NOT USED (high confidence) X. Zhou, M. E. Foster, F. Swol, J. E. Martin, and B. M. Wong, “Analytical Bond-Order Potential for the Cd–Te–Se Ternary System,” Journal of Physical Chemistry C. 2014. link Times cited: 13 NOT USED (high confidence) K. Nordlund, C. Björkas, T. Ahlgren, A. Lasa, and A. Sand, “Multiscale modelling of plasma–wall interactions in fusion reactor conditions,” Journal of Physics D: Applied Physics. 2014. link Times cited: 58 Abstract: The interaction of fusion reactor plasma with the material o… read moreAbstract: The interaction of fusion reactor plasma with the material of the first wall involves a complex multitude of interlinked physical and chemical effects. Hence, modern theoretical treatment of it relies to a large extent on multiscale modelling, i.e. using different kinds of simulation approaches suitable for different length and time scales in connection with each other. In this review article, we overview briefly the physics and chemistry of plasma–wall interactions in tokamak-like fusion reactors, and present some of the most commonly used material simulation approaches relevant for the topic. We also give summaries of recent multiscale modelling studies of the effects of fusion plasma on the modification of the materials of the first wall, especially on swift chemical sputtering, mixed material formation and hydrogen isotope retention in tungsten. read less NOT USED (high confidence) K. Nordlund and F. Djurabekova, “Multiscale modelling of irradiation in nanostructures,” Journal of Computational Electronics. 2014. link Times cited: 42 NOT USED (high confidence) K. Li, W. Yang, J. Wei, S. Du, and Y. Li, “Modeling of metal–oxide semiconductor: Analytical bond-order potential for cupric oxide,” Chinese Physics B. 2014. link Times cited: 0 Abstract: Atomistic potentials for cupric element and cupric oxide are… read moreAbstract: Atomistic potentials for cupric element and cupric oxide are derived based on the analytical bond-order scheme that was presented by Brenner [Brenner D W, "Erratum: Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films", Phys. Rev. B 1992, 46 1948]. In this paper, for the pure cupric element, the energy and structural parameters for several bulk phases as well as dimmer structure are well reproduced. The reference data are taken from our density functional theory calculations and the available experiments. The model potential also provides a good description of the bulk properties of various solid structures of cupric oxide compound structures, including cohesive energies, lattice parameters, and elastic constants. read less NOT USED (high confidence) D. Ward, X. W. Zhou, B. M. Wong, and F. Doty, “A refined parameterization of the analytical Cd–Zn–Te bond-order potential,” Journal of Molecular Modeling. 2013. link Times cited: 13 NOT USED (high confidence) U. Monteverde, M. Migliorato, J. Pal, and D. Powell, “Elastic and vibrational properties of group IV semiconductors in empirical potential modelling,” Journal of Physics: Condensed Matter. 2013. link Times cited: 8 Abstract: We have developed an interatomic potential that with a singl… read moreAbstract: We have developed an interatomic potential that with a single set of parameters is able to accurately describe at the same time the elastic, vibrational and thermodynamics properties of semiconductors. The simultaneous inclusion of radial and angular forces of the interacting atom pairs (short range) together with the influence of the broken crystal symmetry when the atomic arrangement is out of equilibrium (long range) results in correct predictions of all of the phonon dispersion spectrum and mode-Grüneisen parameters of silicon and germanium. The long range interactions are taken into account up to the second nearest neighbours, to correctly influence the elastic and vibrational properties, and therefore represent only a marginal computational cost compared to the full treatment of other proposed potentials. Results of molecular dynamics simulations are compared with those of ab initio calculations, showing that when our proposed potential is used to perform the initial stages of the structural relaxation, a significant reduction of the computational time needed during the geometry optimization of density functional theory simulations is observed. read less NOT USED (high confidence) K. Henriksson, C. Björkas, and K. Nordlund, “Atomistic simulations of stainless steels: a many-body potential for the Fe–Cr–C system,” Journal of Physics: Condensed Matter. 2013. link Times cited: 65 Abstract: Stainless steels found in real-world applications usually ha… read moreAbstract: Stainless steels found in real-world applications usually have some C content in the base Fe–Cr alloy, resulting in hard and dislocation-pinning carbides—Fe3C (cementite) and Cr23C6—being present in the finished steel product. The higher complexity of the steel microstructure has implications, for example, for the elastic properties and the evolution of defects such as Frenkel pairs and dislocations. This makes it necessary to re-evaluate the effects of basic radiation phenomena and not simply to rely on results obtained from purely metallic Fe–Cr alloys. In this report, an analytical interatomic potential parameterization in the Abell–Brenner–Tersoff form for the entire Fe–Cr–C system is presented to enable such calculations. The potential reproduces, for example, the lattice parameter(s), formation energies and elastic properties of the principal Fe and Cr carbides (Fe3C, Fe5C2, Fe7C3, Cr3C2, Cr7C3, Cr23C6), the Fe–Cr mixing energy curve, formation energies of simple C point defects in Fe and Cr, and the martensite lattice anisotropy, with fair to excellent agreement with empirical results. Tests of the predictive power of the potential show, for example, that Fe–Cr nanowires and bulk samples become elastically stiffer with increasing Cr and C concentrations. High-concentration nanowires also fracture at shorter relative elongations than wires made of pure Fe. Also, tests with Fe3C inclusions show that these act as obstacles for edge dislocations moving through otherwise pure Fe. read less NOT USED (high confidence) H. Detz and G. Strasser, “Modeling the elastic properties of the ternary III–V alloys InGaAs, InAlAs and GaAsSb using Tersoff potentials for binary compounds,” Semiconductor Science and Technology. 2013. link Times cited: 9 Abstract: This work evaluates the suitability of the empirical Tersoff… read moreAbstract: This work evaluates the suitability of the empirical Tersoff potential for structural calculations in ternary III–V alloys, using parameter sets for the corresponding binary compounds. In particular, the elastic properties of randomly alloyed InxGa1 − xAs, InxAl1 − xAs and GaAs1 − xSbx are compared to values obtained experimentally over the whole composition range. Different In–As interactions were evaluated for InxGa1 − xAs to provide an optimum fit around the technologically relevant composition of 53% In, required for lattice-matching with InP substrates. The experimental values of the bulk modulus were reproduced with an error well below 5% for all three ternaries, while the calculations led to deviations in the shear modulus of up to 13%. For the particular compositions, lattice-matched to InP, the error in the bulk modulus is well below 2%, while for the shear modulus an error around 10% has to be expected, according to this analysis. read less NOT USED (high confidence) M. Chen, Y. Ding, and W. Wu, “Formation of pure GaAs nanotubes driven by surface stress imbalance,” Journal of Applied Physics. 2013. link Times cited: 2 Abstract: We demonstrate a mechanism for fabricating pure GaAs nanotub… read moreAbstract: We demonstrate a mechanism for fabricating pure GaAs nanotubes by molecular dynamics simulation. We show the reconstruction of GaAs(001) surface may induce a large stress imbalance between the top and bottom surfaces in a GaAs nanofilm. Driven by such intrinsic surface-stress imbalance, a flat GaAs nanofilm with reconstructed surfaces may self-bend into a nanotube. Our findings suggest the possibility of using ultrathin single layer of GaAs films alone to fabricate pure GaAs nanotubes by manipulating their surface structure. read less NOT USED (high confidence) D. Ward, X. W. Zhou, B. M. Wong, F. Doty, and J. Zimmerman, “Analytical bond-order potential for the Cd-Zn-Te ternary system,” Physical Review B. 2012. link Times cited: 32 Abstract: CdTe/CdSe core/shell structured quantum dots do not suffer f… read moreAbstract: CdTe/CdSe core/shell structured quantum dots do not suffer from the defects typically seen in lattice-mismatched films and can therefore lead to improved solid-state lighting devices as compared to the multilayered structures (e.g., InxGa1–xN/GaN). To achieve these devices, however, the quantum dots must be optimized with respect to the structural details at an atomistic level. Molecular dynamics simulations are effective for exploring nano structures at a resolution unattainable by experimental techniques. To enable accurate molecular dynamics simulations of CdTe/CdSe core/shell structures, we have developed a full Cd–Te–Se ternary bond-order potential based on the analytical formalisms derived from quantum mechanical theories by Pettifor et al. A variety of elemental and compound configurations (with coordination varying from 1 to 12) including small clusters, bulk lattices, defects, and surfaces are explicitly considered during potential parametrization. More importantly, enormous iterations are perfor... read less NOT USED (high confidence) M. Backman, N. Juslin, and K. Nordlund, “Bond order potential for gold,” The European Physical Journal B. 2012. link Times cited: 11 NOT USED (high confidence) S. Kast, S. Schäfer, and R. Schäfer, “Thermally induced polarizabilities and dipole moments of small tin clusters.,” The Journal of chemical physics. 2012. link Times cited: 9 Abstract: We study the influence of thermal excitation on the electric… read moreAbstract: We study the influence of thermal excitation on the electric susceptibilities for Sn(6) and Sn(7) clusters by molecular beam electric deflection and Monte-Carlo simulations in conjunction with quantum-chemical calculations. At low temperatures (40 K), no field-induced broadening of the Sn(6) and Sn(7) cluster beams are observed, in agreement with vanishing permanent electric dipole moments due to their centro-symmetrical ground states. The electric polarizabilities of Sn(6) and Sn(7), as inferred from the field-induced molecular beam deflection, are in good agreement with the quantum-chemical predictions. At elevated temperatures of 50-100 K, increased polarizabilities of about 2-3 Å(3) are obtained. Also, we found indications of a field-induced beam broadening which points to the existence of permanent dipole moments of about 0.01-0.02 D per atom at higher temperatures. These results cannot be explained by thermal excitations within a harmonic oscillator model, which would yield a temperature-independent polarizability and fluxional, but not permanent, dipole moments. We analyze this behavior by Monte-Carlo simulations in order to compute average temperature-induced electric dipole moments. For that purpose, we developed a novel technique for predicting observables sampled on the quantum-chemical potential energy surface by an umbrella sampling correction of Monte-Carlo results obtained from simulations utilizing an empirical potential. The calculated, fluxional dipole moments are in tune with the observed beam broadenings. The cluster dynamics underlying the polarizability appear to be intermediate between rigid and floppy molecules which leads to the conclusion that the rotational, not the vibrational temperature seems to be the key parameter that determines the temperature dependence of the polarizability. read less NOT USED (high confidence) D. Ward, X. W. Zhou, B. M. Wong, J. Zimmerman, and F. Doty, “Analytical bond-order potential for the cadmium telluride binary system.” 2012. link Times cited: 69 Abstract: CdTe and Cd${}_{1\ensuremath{-}x}$Zn${}_{x}$Te are the leadi… read moreAbstract: CdTe and Cd${}_{1\ensuremath{-}x}$Zn${}_{x}$Te are the leading semiconductor compounds for both photovoltaic and radiation detection applications. The performance of these materials is sensitive to the presence of atomic-scale defects in the structures. To enable accurate studies of these defects using modern atomistic simulation technologies, we have developed a high-fidelity analytical bond-order potential for the CdTe system. This potential incorporates primary ($\ensuremath{\sigma}$) and secondary ($\ensuremath{\pi}$) bonding and the valence dependence of the heteroatom interactions. The functional forms of the potential are directly derived from quantum-mechanical tight-binding theory under the condition that the first two and first four levels of the expanded Green's function for the $\ensuremath{\sigma}$- and $\ensuremath{\pi}$-bond orders, respectively, are retained. The potential parameters are optimized using iteration cycles that include first-fitting properties of a variety of elemental and compound configurations (with coordination varying from 1 to 12) including small clusters, bulk lattices, defects, and surfaces, and then checking crystalline growth through vapor deposition simulations. It is demonstrated that this CdTe bond-order potential gives structural and property trends close to those seen in experiments and quantum-mechanical calculations and provides a good description of melting temperature, defect characteristics, and surface reconstructions of the CdTe compound. Most importantly, this potential captures the crystalline growth of the ground-state structures for Cd, Te, and CdTe phases in vapor deposition simulations. read less NOT USED (high confidence) S. Foiles, “Comparison of binary collision approximation and molecular dynamics for displacement cascades in GaAs.” 2011. link Times cited: 7 Abstract: The predictions of binary collision approximation (BCA) and … read moreAbstract: The predictions of binary collision approximation (BCA) and molecular dynamics (MD) simulations of displacement cascades in GaAs are compared. There are three issues addressed in this work. The first is the optimal choice of the effective displacement threshold to use in the BCA calculations to obtain the best agreement with MD results. Second, the spatial correlations of point defects are compared. This is related to the level of clustering that occurs for different types of radiation. Finally, the size and structure of amorphous zones seen in the MD simulations is summarized. BCA simulations are not able to predict the formation of amorphous material. read less NOT USED (high confidence) D. Ward, X. W. Zhou, B. M. Wong, F. Doty, and J. Zimmerman, “Accuracy of existing atomic potentials for the CdTe semiconductor compound.,” The Journal of chemical physics. 2011. link Times cited: 35 Abstract: CdTe and CdTe-based Cd(1-x)Zn(x)Te (CZT) alloys are importan… read moreAbstract: CdTe and CdTe-based Cd(1-x)Zn(x)Te (CZT) alloys are important semiconductor compounds that are used in a variety of technologies including solar cells, radiation detectors, and medical imaging devices. Performance of such systems, however, is limited due to the propensity of nano- and micro-scale defects that form during crystal growth and manufacturing processes. Molecular dynamics simulations offer an effective approach to study the formation and interaction of atomic scale defects in these crystals, and provide insight on how to minimize their concentrations. The success of such a modeling effort relies on the accuracy and transferability of the underlying interatomic potential used in simulations. Such a potential must not only predict a correct trend of structures and energies of a variety of elemental and compound lattices, defects, and surfaces but also capture correct melting behavior and should be capable of simulating crystalline growth during vapor deposition as these processes sample a variety of local configurations. In this paper, we perform a detailed evaluation of the performance of two literature potentials for CdTe, one having the Stillinger-Weber form and the other possessing the Tersoff form. We examine simulations of structures and the corresponding energies of a variety of elemental and compound lattices, defects, and surfaces compared to those obtained from ab initio calculations and experiments. We also perform melting temperature calculations and vapor deposition simulations. Our calculations show that the Stillinger-Weber parameterization produces the correct lowest energy structure. This potential, however, is not sufficiently transferrable for defect studies. Origins of the problems of these potentials are discussed and insights leading to the development of a more transferrable potential suitable for molecular dynamics simulations of defects in CdTe crystals are provided. read less NOT USED (high confidence) K. Fichthorn, Y. Tiwary, T. Hammerschmidt, P. Kratzer, and M. Scheffler, “Analytic many-body potential for GaAs(001) homoepitaxy: Bulk and surface properties,” Physical Review B. 2011. link Times cited: 14 Abstract: We employ atomic-scale simulation methods to investigate bul… read moreAbstract: We employ atomic-scale simulation methods to investigate bulk and surface properties of an analytic TersoffAbell type potential for describing interatomic interactions in GaAs. The potential is a modified form of that proposed by Albe and colleagues [Phys. Rev. B 66, 035205 (2002)] in which the cut-off parameters for the As-As interaction have been shortened. With this modification, many bulk properties predicted by the potential for solid GaAs are the same as those in the original potential, but properties of the GaAs(001) surface better match results from first-principles calculations with density-functional theory (DFT). We tested the ability of the potential to reproduce the phonon dispersion and heat capacity of bulk solid GaAs by comparing it to experiment and the overall agreement is good. In the modified potential, the GaAs(001) β2(2 × 4) reconstruction is favored under As-rich growth conditions in agreement with DFT calculations. Additionally, the binding energies and diffusion barriers for a Ga adatom on the β2(2 × 4) reconstruction generally match results from DFT calculations. These studies indicate that the potential is suitable for investigating aspects of GaAs(001) homoepitaxy. read less NOT USED (high confidence) P. Han and G. Bester, “Interatomic potentials for the vibrational properties of III-V semiconductor nanostructures,” Physical Review B. 2011. link Times cited: 22 Abstract: We derive interatomic potentials for zinc blende InAs, InP, … read moreAbstract: We derive interatomic potentials for zinc blende InAs, InP, GaAs and GaP semiconductors with possible applications in the realm of nanostructures. The potentials include bond stretching interaction between the nearest and next-nearest neighbors, a three body term and a long-range Coulomb interaction. The optimized potential parameters are obtained by (i) fitting to bulk phonon dispersions and elastic properties and (ii) constraining the parameter space to deliver well behaved potentials for the structural relaxation and vibrational properties of nanostructure clusters. The targets are thereby calculated by density functional theory for clusters of up to 633 atoms. We illustrate the new capability by the calculation Kleinman and Gr\"uneisen parameters and of the vibrational properties of nanostructures with 3 to 5.5 nm diameter. read less NOT USED (high confidence) Z. Zhang, A. Chatterjee, C. Grein, A. Ciani, and P. Chung, “Atomic-scale modeling of InxGa1−xN quantum dot self-assembly,” Journal of Vacuum Science & Technology. B. Nanotechnology and Microelectronics: Materials, Processing, Measurement, and Phenomena. 2011. link Times cited: 5 Abstract: The authors simulate in three dimensions the molecular beam … read moreAbstract: The authors simulate in three dimensions the molecular beam epitaxial growth of InxGa1−xN with classical molecular dynamics. Atomic interactions are simulated with Stillinger–Weber potentials. Both homoepitaxial and heteroepitaxial growths are studied. The effects of substrate temperature and indium concentration on quantum dot morphology, concentration profiles, and the thickness of wetting layers qualitatively agree with experimental findings. The authors’ simulations support earlier suggestions that quantum dot formation in the InGaN/GaN system is governed by a stress-driven phase separation mechanism. read less NOT USED (high confidence) A. Krasheninnikov and K. Nordlund, “Ion and electron irradiation-induced effects in nanostructured materials,” Journal of Applied Physics. 2010. link Times cited: 877 Abstract: A common misconception is that the irradiation of solids wit… read moreAbstract: A common misconception is that the irradiation of solids with energetic electrons and ions has exclusively detrimental effects on the properties of target materials. In addition to the well-known cases of doping of bulk semiconductors and ion beam nitriding of steels, recent experiments show that irradiation can also have beneficial effects on nanostructured systems. Electron or ion beams may serve as tools to synthesize nanoclusters and nanowires, change their morphology in a controllable manner, and tailor their mechanical, electronic, and even magnetic properties. Harnessing irradiation as a tool for modifying material properties at the nanoscale requires having the full microscopic picture of defect production and annealing in nanotargets. In this article, we review recent progress in the understanding of effects of irradiation on various zero-dimensional and one-dimensional nanoscale systems, such as semiconductor and metal nanoclusters and nanowires, nanotubes, and fullerenes. We also consider the t... read less NOT USED (high confidence) T. Ahlgren, K. Heinola, N. Juslin, and A. Kuronen, “Bond-order potential for point and extended defect simulations in tungsten,” Journal of Applied Physics. 2010. link Times cited: 80 Abstract: A reactive interatomic bond-order potential for bcc tungsten… read moreAbstract: A reactive interatomic bond-order potential for bcc tungsten is presented. Special attention in the potential development was given for obtaining accurate formation and migration energies for point defects, making the potential useful in atomic scale simulations of point and extended defects. The potential was used to calculate binding energies and trapping distances for vacancies in vacancy clusters and the recombination radius for self-interstitial atom and monovacancy. read less NOT USED (high confidence) K. Albe, J. Nord, and K. Nordlund, “Dynamic charge-transfer bond-order potential for gallium nitride,” Philosophical Magazine. 2009. link Times cited: 10 Abstract: We present an analytical interatomic potential for gallium n… read moreAbstract: We present an analytical interatomic potential for gallium nitride which is based on a new environment-dependent dynamic charge-transfer model. The model consists of a short-ranged bond-order potential that accounts for covalent/metallic interactions and an ionic Coulomb potential with effective point charges that are dynamically adjusted. In contrast to established models, these point charges are distance-dependent and vary with the number and type of nearest neighbour atoms. The basic concepts stem from the idea of bond charges. We assume pairwise symmetric charge transfer between atoms of different type forming a bond. Charge contributions of all bonds to an atomic site are weighted and added, yielding the effective charge per atom. Mulliken charges, as obtained from density-functional theory calculations within the local-density approximation, are used for adjusting the parameters and functional form of the potential. The short-range contributions are chosen as angular-dependent many-body bond-order potentials, which can be understood as an extension of a Finnis–Sinclair type potential. read less NOT USED (high confidence) C. Björkas et al., “Interatomic potentials for the Be–C–H system,” Journal of Physics: Condensed Matter. 2009. link Times cited: 65 Abstract: Analytical bond-order potentials for beryllium, beryllium ca… read moreAbstract: Analytical bond-order potentials for beryllium, beryllium carbide and beryllium hydride are presented. The reactive nature of the formalism makes the potentials suitable for simulations of non-equilibrium processes such as plasma–wall interactions in fusion reactors. The Be and Be–C potentials were fitted to ab initio calculations as well as to experimental data of several different atomic configurations and Be–H molecule and defect data were used in determining the Be–H parameter set. Among other tests, sputtering, melting and quenching simulations were performed in order to check the transferability of the potentials. The antifluorite Be2C structure is well described by the Be–C potential and the hydrocarbon interactions are modelled by the established Brenner potentials. read less NOT USED (high confidence) J. Kioseoglou, P. Komninou, and T. Karakostas, “Core models of a‐edge threading dislocations in wurtzite III(Al,Ga,In)‐nitrides,” physica status solidi (a). 2009. link Times cited: 14 Abstract: An empirical bond‐order many body interatomic Tersoff potent… read moreAbstract: An empirical bond‐order many body interatomic Tersoff potential is used for atomistic calculations of the multiple atomic configurations (5/7, 8 and 4) of the a‐edge threading dislocations in III(Al,Ga,In)‐N compound semiconductors. Structural‐ and energy‐related conclusions are drawn which are attributed to the complexity of the III–III metal type and N–N interactions (bondGa–Ga < bondAl–Al < bondIn–In) in connection with the difference of the lattice parameters (aAlN < aGaN < aInN) and the elastic constants. The 5/7‐atomic core configuration is calculated as the most energetically and structurally favourable in all the three compounds. Taking the 5/7‐atom model as a reference, the 8‐atom core model becomes the next favourable one when the lattice parameter increases (aInN) while the 4‐atom core model is the second energetically favourable when the lattice parameter decreases (aAlN). read less NOT USED (high confidence) K. Henriksson and K. Nordlund, “Simulations of cementite: An analytical potential for the Fe-C system,” Physical Review B. 2009. link Times cited: 72 Abstract: An analytical bond-order interatomic potential has been deve… read moreAbstract: An analytical bond-order interatomic potential has been developed for the iron-carbon system for use in molecular-dynamics and Monte Carlo simulations. The potential has been successfully fitted to cementite and Hagg carbide, which are most important crystalline polytypes among the many known metastable iron carbide phases. Predicted properties of other carbides and the simplest point defects are in good to reasonable agreement with available data from experiments and density-functional theory calculations. The potential correctly describes melting and recrystallization of cementite, making it useful for simulation of steels. We show that they correctly describe the metastability of cementite and can be used to model carbide growth and dissolution. read less NOT USED (high confidence) K. Li, H. He, B. Xu, and B. Pan, “The stabilities of gallium nanowires with different phases encapsulated in a carbon nanotube,” Journal of Applied Physics. 2009. link Times cited: 10 Abstract: For C–Ga systems, a classical potential is developed to desc… read moreAbstract: For C–Ga systems, a classical potential is developed to describe the interaction between C and Ga atoms. By using this potential, we study the stabilities of the Ga nanowires with different phases encapsulated in a carbon nanotube (CNT). Simulations show that the encapsulated β-Ga and γ-Ga nanowires are more stable than the α-Ga nanowire in the CNT. Moreover, we find that such relative stabilities are mainly originated from the size effect of the Ga nanowires and the influence of the CNT. With performing molecular dynamics simulation at finite temperatures, the linear thermal expansion coefficient of an encapsulated Ga nanowire is predicted to be 1.38×10−4 K−1, being very close to the bulk value. The obtained stabilities as well as the thermal expansion feature of the concerned Ga nanowires are all consistent with experimental observations. read less NOT USED (high confidence) P. S. Branicio, J. Rino, C. Gan, and H. Tsuzuki, “Interaction potential for indium phosphide: a molecular dynamics and first-principles study of the elastic constants, generalized stacking fault and surface energies,” Journal of Physics: Condensed Matter. 2009. link Times cited: 31 Abstract: Indium phosphide is investigated using molecular dynamics (M… read moreAbstract: Indium phosphide is investigated using molecular dynamics (MD) simulations and density-functional theory calculations. MD simulations use a proposed effective interaction potential for InP fitted to a selected experimental dataset of properties. The potential consists of two- and three-body terms that represent atomic-size effects, charge–charge, charge–dipole and dipole–dipole interactions as well as covalent bond bending and stretching. Predictions are made for the elastic constants as a function of density and temperature, the generalized stacking fault energy and the low-index surface energies. read less NOT USED (high confidence) A. Lyapin, E. L. Gromnitskaya, O. Yagafarov, O. V. Stal’gorova, and V. Brazhkin, “Elastic properties of crystalline and liquid gallium at high pressures,” Journal of Experimental and Theoretical Physics. 2008. link Times cited: 27 NOT USED (high confidence) T. Hammerschmidt, P. Kratzer, and M. Scheffler, “Analytic many-body potential for InAs/GaAs surfaces and nanostructures: Formation energy of InAs quantum dots,” Physical Review B. 2008. link Times cited: 46 Abstract: A parametrization of the Abell‐Tersoff potential for In, Ga,… read moreAbstract: A parametrization of the Abell‐Tersoff potential for In, Ga, As, InAs, and GaAs is presented by using both experimental data and results from density-functional calculations as input. This parametrization is optimized for the description of structural and elastic properties of bulk In, Ga, As, InAs, and GaAs, as well as for the structure and energy of several reconstructed low-index GaAs and InAs surfaces. We demonstrate the transferability to GaAs and InAs high-index surfaces and compare the results to those obtained with previously published parametrizations. Furthermore, we demonstrate the applicability to epitaxial InAs/GaAs films by comparing the Poisson ratio and elastic energy for biaxial strain, as obtained numerically with our potential and analytically from continuum-elasticity theory. Limitations for the description of point defects and surface diffusion are pointed out. This parametrization enables us to perform atomically detailed studies of InAs/GaAs heterostructures. The formation energy of InAs quantum dots on GaAs001 obtained from our atomistic approach is in good agreement with previous results from a hybrid approach. read less NOT USED (high confidence) J. Kioseoglou, P. Komninou, and T. Karakostas, “Interatomic potential calculations of III(Al, In)–N planar defects with a III‐species environment approach,” physica status solidi (b). 2008. link Times cited: 22 Abstract: III–N compound semiconductors are nowadays widely used in el… read moreAbstract: III–N compound semiconductors are nowadays widely used in electronic device technology. Due to the complexity of their structures planar and linear defects may have various atomic configurations. Since in the wurtzite structure of AlN and InN the second‐neighbor distance is very close to the stable “metallic” Al–Al and In–In distances respectively, a III‐species environment approach based on a Tersoff empirical bond order interatomic potential is developed in which the cut‐off distance for Al–Al and In–In interactions is tuned. In particular, the work is focused on two issues: the development of an approach for the calculation of defected structures in III‐nitrides and the application of this method on a series of planar defects in wurtzite structure. Various structural and energy‐related conclusions are drawn that are attributed to the complexity of the III–III metal type and N–N interactions in connection with the difference of the lattice parameters and the elastic constants. Molecular dynamic simulations are led to the conclusion that structural transformations may also occur. The Austerman–Gehman and Holt models for the inversion domain boundary (IDB) on the (10$ \bar 1 $0) plane are higher in energy than the IDB* model of Northrup, Neugebauer, and Romano. The model of Blank et al. for the translation domain boundary (TDB) on the {1$ \bar 2 $10} plane is unstable with respect to Drum's model. The Austerman model for the IDB on the {1$ \bar 2 $10} plane is unstable with respect to the IDB* model appropriate for this plane. The Austerman {10$ \bar 1 $0} IDB model is recognized as a strong candidate, among the IDB atomic configurations. Moreover, models for IDBs on {10$ \bar 1 $0} planes in which the boundary plane intersects two bonds (type‐2 models) are less stable than models in which the boundary plane intersects one bond (type‐1 models), in all cases considered. It is confirmed that the III‐species environment approach describes the “wrong”‐bonded defect local configuration structures more realistically with respect to the standard approach. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) read less NOT USED (high confidence) J. Kioseoglou, E. Kalessaki, G. Dimitrakopulos, P. Komninou, and T. Karakostas, “Study of InN/GaN interfaces using molecular dynamics,” Journal of Materials Science. 2008. link Times cited: 16 NOT USED (high confidence) E. Despiau-Pujo, P. Chabert, and D. Graves, “Molecular dynamics simulations of GaAs sputtering under low-energy argon ion bombardment,” Journal of Vacuum Science and Technology. 2008. link Times cited: 12 Abstract: Results from molecular dynamics (MD) simulations of low-ener… read moreAbstract: Results from molecular dynamics (MD) simulations of low-energy (50–200eV) Ar+ ion bombardment on (110) GaAs surfaces are reported. A new analytical bond-order potential, originally developed for molecular beam epitaxy studies, is used and tested in the context of etching to investigate the nature and effects of physical sputtering on GaAs compounds. It is found that a thermal desorption model, which accounts for long time scale phenomena between MD simulated impacts, is necessary to achieve steady state sputtering. An initial rapid etch of both atomic species is observed up to 4×1016ions∕cm2 fluence with preferential sputtering of Ga atoms. At high fluences, simulations show the formation of an As-rich layer on the top surface, a subsurface enrichment of Ga, and a return to stoichiometry deeper in the solid. More than 97% of sputtered or desorbed species appear to be Ga or As atoms; sputtering of GaAs molecules is negligible. All these observations are in agreement with published experimental results. Fin... read less NOT USED (high confidence) K. Li and B. Pan, “Diffusion of an Extra Ga Atom in GaAs(001)(2*4) Rich-As Surface,” Chinese Journal of Chemical Physics. 2008. link Times cited: 1 Abstract: The potential energy surface for the migration of an extra G… read moreAbstract: The potential energy surface for the migration of an extra Ga atom on the GaAs(001) 2(2 4) surface was mapped out by performing calculations at the level of analytical bond-order potential. Based on this calculations, we found some lower-energy sites for the adsorption of an extra Ga atom in the surface, which were in agreement with the experimental data. Moreover, many possible pathways for an extra Ga atom diffusing in this surface were revealed. According to the relative energies of the possible pathways, the individual Ga adatoms preferably keep their diffusion in two pathways parallel to the As dimers. This result can be understood using the strain caused by the diffusing Ga atom in the pathways. In addition, the simulated kinetic processes of the extra Ga atom diffusing in different pathways at finite temperatures support the prediction from our calculated potential energy surface. read less NOT USED (high confidence) M. Müller, P. Erhart, and K. Albe, “Analytic bond-order potential for bcc and fcc iron—comparison with established embedded-atom method potentials,” Journal of Physics: Condensed Matter. 2007. link Times cited: 177 Abstract: A new analytic bond-order potential for iron is presented th… read moreAbstract: A new analytic bond-order potential for iron is presented that has been fitted to experimental data and results from first-principles calculations. The angular-dependent functional form allows a proper description of a large variety of bulk, surface and defect properties, including the Bain path, phonon dispersions, defect diffusivities and defect formation energies. By calculating Gibbs free energies of body-centred cubic (bcc) and face-centred cubic (fcc) iron as a function of temperature, we show that this potential is able to reproduce the transitions from α-iron to γ-iron and δ-iron before the melting point. The results are compared to four widely used embedded-atom-method potentials for iron. read less NOT USED (high confidence) C. Björkas and K. Nordlund, “Comparative study of cascade damage in Fe simulated with recent potentials,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2007. link Times cited: 102 NOT USED (high confidence) R. Drautz, X. W. Zhou, D. Murdick, B. Gillespie, H. Wadley, and D. Pettifor, “Analytic bond-order potentials for modelling the growth of semiconductor thin films,” Progress in Materials Science. 2007. link Times cited: 28 NOT USED (high confidence) C. Björkas, K. Nordlund, K. Arstila, J. Keinonen, V. Dhaka, and M. Pessa, “Damage production in GaAs and GaAsN induced by light and heavy ions,” Journal of Applied Physics. 2006. link Times cited: 26 Abstract: Ion irradiation causes damage in semiconductor crystal struc… read moreAbstract: Ion irradiation causes damage in semiconductor crystal structures and affects charge carrier dynamics. We have studied the damage production by high-energy (100keV–10MeV) H, He, Ne, and Ni ions in GaAs and GaAs90N10 using molecular dynamics computer simulations. We find that the heavier Ne and Ni ions produce a larger fraction of damage in large clusters than H and He. These large clusters are either in the form of amorphous zones or (after room-temperature aging or high-temperature annealing) in the form of vacancy and antisite clusters. The total damage production in GaAs and GaAs90N10 is found to be practically the same for all the ions. A clearly smaller fraction of the damage in GaAs90N10 compared to GaAs is in large clusters, however. Our results indicate that experimentally observed differences in charge carrier lifetimes between light and heavy ion irradiations, and before and after annealing, can be understood in terms of the large defect clusters. An increasing amount of damage in large clusters... read less NOT USED (high confidence) T. Hammerschmidt, E. Schöll, and M. Scheffler, “Growth simulations of InAs/GaAs quantum dots.” 2006. link Times cited: 6 Abstract: Semiconductor nanostructures, and particularly quantum dots … read moreAbstract: Semiconductor nanostructures, and particularly quantum dots (QDs), have promising potential for technical applications such as light-emitting diodes, lasers, new devices, and quantum computers. But the big number of QDs needed, less than billions are hardly useful, is far beyond the means of normal manufacturing methods. For this nanotechnology to prevail, the QDs have to build themselves by self-assembly and self-organization. In this work, we study the growth of InAs QDs on GaAs substrates. For this purpose we developed a many-body potential of the Abell-Tersoff type that is able to account for the energetic balance of strain relief and QD side-facet formation during QD growth. It simultaneously captures many microscopic quantities of In, Ga, As, GaAs, and InAs bulk phases, as well as GaAs and InAs surface structures as obtained from experiment and density-functional theory (DFT) calculations with good overall accuracy. Its predictions for biaxial strained GaAs and InAs are in good agreement with DFT calculations and analytic results of continuum-elasticity theory. Based on recent STM results, we set up detailed atomic structures of InAs QDs with InAs wetting layers and homogenous InAs films on GaAs, relax them with our potential, and compare the resulting total energies. We show that the lateral elastic interaction of ‘hut’-like QDs dominated by {317} facets is significantly larger than that of ‘dome’-like QDs dominated by {101} facets. A strain-tensor analysis suggests that this effect is due to the relative orientations of the QD side facets to the elastic principal axes. Our calculated onset of the Stranski-Krastanov growth mode with respect to the InAs coverage is in good agreement with experimentally deduced values. The critical nucleus for QD formation is approximately 70 In atoms in size and poses an energy barrier of 5.3 eV. Furthermore, we can explain the experimentally observed shape sequence of ‘hut’-like QDs and ‘dome’-like QDs through the finding of distinct stability regimes. The regime separation depends strongly on the chemical potentials and the QD density. The experimental finding of vertical growth correlation in QD stacks can be explained by a distinct minimum in the potential-energy-surface (PES) of freestanding QDs in different lateral positions above overgrown QDs. This effect vanishes with increasing distance between the stacked QDs. The energy gain observed in our calculations can lower the energy barrier for QD formation to 3.5 eV and the size of the critical nucleus to only 25 In atoms. Additionally, we calculated the PES for In adsorption on surfaces that correspond to major side facets of ‘hut’and ‘dome’-like QDs by means of DFT to study possible kinetic effects. The dominating diffusion paths are perpendicular and parallel to the QD contour lines on {317} facets, but only perpendicular on {101} facets. The In incorporation on {317} facets could be kinetically limited due to the high barrier of approximately 1 eV for breaking As dimers. The diffusion barriers on {101} facets are lowered near the bottom of ‘dome’-like QDs, which supports the interpretation of the {317} facets on top as kinetic effect. read less NOT USED (high confidence) P. Erhart, N. Juslin, O. Goy, K. Nordlund, R. Müller, and K. Albe, “Analytic bond-order potential for atomistic simulations of zinc oxide,” Journal of Physics: Condensed Matter. 2006. link Times cited: 75 Abstract: An interatomic potential for zinc oxide and its elemental co… read moreAbstract: An interatomic potential for zinc oxide and its elemental constituents is derived based on an analytical bond-order formalism. The model potential provides a good description of the bulk properties of various solid structures of zinc oxide including cohesive energies, lattice parameters, and elastic constants. For the pure elements zinc and oxygen the energetics and structural parameters of a variety of bulk phases and in the case of oxygen also molecular structures are reproduced. The dependence of thermal and point defect properties on the cutoff parameters is discussed. As exemplary applications the irradiation of bulk zinc oxide and the elastic response of individual nanorods are studied. read less NOT USED (high confidence) Y. Chen, “Local stress and heat flux in atomistic systems involving three-body forces.,” The Journal of chemical physics. 2006. link Times cited: 123 Abstract: Local densities of fundamental physical quantities, includin… read moreAbstract: Local densities of fundamental physical quantities, including stress and heat flux fields, are formulated for atomistic systems involving three-body forces. The obtained formulas are calculable within an atomistic simulation, in consistent with the conservation equations of thermodynamics of continuum, and can be applied to systems with general two- and three-body interaction forces. It is hoped that this work may correct some misuse of inappropriate formulas of stress and heat flux in the literature, may clarify the definition of site energy of many-body potentials, and may serve as an analytical link between an atomistic model and a continuum theory. Physical meanings of the obtained formulas, their relation with virial theorem and heat theorem, and the applicability are discussed. read less NOT USED (high confidence) X. W. Zhou, D. Murdick, B. Gillespie, and H. Wadley, “Atomic assembly during GaN film growth : Molecular dynamics simulations,” Physical Review B. 2006. link Times cited: 44 Abstract: Molecular dynamics simulations using a recently developed Ga… read moreAbstract: Molecular dynamics simulations using a recently developed Ga-N Tersoff type bond order interatomic potential have been used to investigate the growth mechanisms of 0001 wurtzite GaN films from thermalized atomic gallium and nitrogen fluxes. The crystallinity and stoichiometry of the deposited wurtzite lattice structures were determined as a function of growth temperature and N:Ga flux ratio. The lattice perfection was found to improve as the growth temperature was increased to 500 K. At a fixed growth temperature, the lattice quality and stoichiometry both reached optimum as the N:Ga ratio approached a value between two and three. The optimum flux ratio increased with increasing growth temperature. These three observations are consistent with experimental studies of growth on wurtzite phase promoting substrates. The atomic assembly mechanisms responsible for these effects have been explored using time-resolved atom position images. The analysis revealed that high quality crystalline growth only occurred when off-lattice atoms which are usually associated with amorphous embryos or defect complexes formed during deposition were able to move to unoccupied lattice sites by thermally activated diffusion processes. The need for a high N:Ga flux ratio to synthesize stochiometric films arises because many of the nitrogen adatoms that impact N-rich 0001 GaN surfaces are re-evaporated. Reductions of the substrate temperature reduce this reevaporation and as a result, the optimum N:Ga ratio for the stoichiometric film formation and best lattice perfection was reduced as the growth temperature was decreased. read less NOT USED (high confidence) D. Murdick, X. W. Zhou, H. Wadley, D. Nguyen-Manh, R. Drautz, and D. Pettifor, “Analytic bond-order potential for the gallium arsenide system,” Physical Review B. 2006. link Times cited: 56 Abstract: An analytic, bond-order potential BOP is proposed and parame… read moreAbstract: An analytic, bond-order potential BOP is proposed and parametrized for the gallium arsenide system. The potential addresses primary and secondary bonding and the valence-dependent character of heteroatomic bonding, and it can be combined with an electron counting potential to address the distribution of electrons on the GaAs surface. The potential was derived from a tight-binding description of covalent bonding by retaining the first two levels of an expanded Green’s function for the and bond-order terms. Predictions using the potential were compared with independent estimates for the structures and binding energy of small clusters dimers, trimers, and tetramers and for various bulk lattices with coordinations varying from 4 to 12. The structure and energies of simple point defects and melting transitions were also investigated. The relative stabilities of the 001 surface reconstructions of GaAs were well predicted, especially under high-arsenicoverpressure conditions. The structural and binding energy trends of this GaAs BOP generally match experimental observations and ab initio calculations. read less NOT USED (high confidence) N. Juslin et al., “Analytical interatomic potential for modeling nonequilibrium processes in the W–C–H system,” Journal of Applied Physics. 2005. link Times cited: 264 Abstract: A reactive interatomic potential based on an analytical bond… read moreAbstract: A reactive interatomic potential based on an analytical bond-order scheme is developed for the ternary system W–C–H. The model combines Brenner’s hydrocarbon potential with parameter sets for W–W, W–C, and W–H interactions and is adjusted to materials properties of reference structures with different local atomic coordinations including tungsten carbide, W–H molecules, as well as H dissolved in bulk W. The potential has been tested in various scenarios, such as surface, defect, and melting properties, none of which were considered in the fitting. The intended area of application is simulations of hydrogen and hydrocarbon interactions with tungsten, which have a crucial role in fusion reactor plasma-wall interactions. Furthermore, this study shows that the angular-dependent bond-order scheme can be extended to second nearest-neighbor interactions, which are relevant in body-centered-cubic metals. Moreover, it provides a possibly general route for modeling metal carbides. © 2005 American Institute of Physics. DOI: 10.1063/1.2149492 read less NOT USED (high confidence) D. Murdick, X. W. Zhou, H. Wadley, and D. Nguyen-Manh, “Predicting surface free energies with interatomic potentials and electron counting,” Journal of Physics: Condensed Matter. 2005. link Times cited: 15 Abstract: Current interatomic potentials for compound semiconductors, … read moreAbstract: Current interatomic potentials for compound semiconductors, such as GaAs, fail to correctly predict the ab initio calculated and experimentally observed surface reconstructions. These potentials do not address the electron occupancies of dangling bonds associated with surface atoms and their well established role in the formation of low-energy surfaces. The electron counting rule helps account for the electron distribution among covalent and dangling bonds, which, when applied to GaAs surfaces, requires the arsenic dangling bonds to be fully occupied and the gallium dangling bonds to be empty. A simple method for linking this electron counting constraint with interatomic potentials is proposed and used to investigate energetics of the atomic scale structures of the GaAs(001) surface using molecular statics methods. read less NOT USED (high confidence) P. Erhart and K. Albe, “Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide,” Physical Review B. 2005. link Times cited: 462 Abstract: We present an analytical bond-order potential for silicon, c… read moreAbstract: We present an analytical bond-order potential for silicon, carbon, and silicon carbide that has been optimized by a systematic fitting scheme. The functional form is adopted from a preceding work {\}Phys. Rev. B 65, 195124 (2002) and is built on three independently fitted potentials for Si-Si, C-C, and Si-C interaction. For elemental silicon and carbon, the potential perfectly reproduces elastic properties and agrees very well with first-principles results for high-pressure phases. The formation enthalpies of point defects are reasonably reproduced. In the case of silicon stuctural features of the melt agree nicely with data taken from literature. For silicon carbide the dimer as well as the solid phases B1, B2, and B3 were considered. Again, elastic properties are very well reproduced including internal relaxations under shear. Comparison with first-principles data on point defect formation enthalpies shows fair agreement. The successful validation of the potentials for configurations ranging from the molecular to the bulk regime indicates the transferability of the potential model and makes it a good choice for atomistic simulations that sample a large configuration space. read less NOT USED (high confidence) K. Harafuji, T. Tsuchiya, and K. Kawamura, “Molecular dynamics simulation for evaluating melting point of wurtzite-type GaN crystal,” Journal of Applied Physics. 2004. link Times cited: 65 Abstract: A two-phase molecular dynamics simulation of coexisting soli… read moreAbstract: A two-phase molecular dynamics simulation of coexisting solid and liquid has been carried out to investigate the melting point of wurtzite-type GaN crystals. The melting point is determined by examining the movement of the interface between the solid and liquid during the simulation. The potential is a two-body interatomic one composed of the long-range Coulomb interaction, the Gilbert-type short-range repulsion, the covalent bonding and covalent repulsion of the modified Morse type, and the van der Waals interaction. The melting point and the interface morphology depend on the crystallization direction. The melting point Tm(K) increases with pressure P(GPa), but there appears a discontinuity in the vicinity of 8–9GPa. This is due to the solid-electrolyte-like behavior of Ga atoms with a partial charge in the high-pressure region. The discontinuity has not yet been confirmed by experiment. The least-squares fitted result is Tm=2538+177P−4.62P2 at pressures lower than 8GPa and Tm=2825+210P−5P2 at pressures... read less NOT USED (high confidence) G. Zollo, J. Tarus, and R. Nieminen, “Reliability of analytical potentials for point-defect simulation in GaAs,” Journal of Physics: Condensed Matter. 2004. link Times cited: 16 Abstract: Molecular dynamics with analytical potentials is commonly us… read moreAbstract: Molecular dynamics with analytical potentials is commonly used to obtain the distribution of defects produced by energetic particles in elemental and compound semiconductors. Collision cascades simulated by model-potential molecular dynamics are used to collect statistical data on the defect distribution but the local structure in such materials as GaAs is commonly recognized to be unreliable in comparison to tight-binding or ab initio total energy calculations. These two methods, however, are not practical in simulations of collision cascades because of their large computational workload. In this paper, we analyse the properties of the basic point defects in GaAs as obtained by using different model potentials and compare them to recent ab initio calculations based on the density-functional theory (DFT) in the local-density approximation (LDA). The aim of this work is to evaluate how close the model potential molecular dynamics predictions are to the benchmark DFT results and which model potential most accurately predicts realistic local structures of point defects. read less NOT USED (high confidence) J. Nord, K. Albe, P. Erhart, and K. Nordlund, “Modelling of compound semiconductors: analytical bond-order potential for gallium, nitrogen and gallium nitride,” Journal of Physics: Condensed Matter. 2003. link Times cited: 250 Abstract: An analytical bond-order potential for GaN is presented that… read moreAbstract: An analytical bond-order potential for GaN is presented that describes a wide range of structural properties of GaN as well as bonding and structure of the pure constituents. For the systematic fit of the potential parameters reference data are taken from total-energy calculations within the density functional theory if not available from experiments. Although long-range interactions are not explicitly included in the potential, the present model provides a good fit to different structural geometries including defects and high-pressure phases of GaN. read less NOT USED (high confidence) A. Carapeto, A. Ferraria, S. Boufi, M. R. Vilar, and A. Rego, “Ion reduction in metallic nanoparticles nucleation and growth on cellulose films: Does substrate play a role?,” Cellulose. 2014. link Times cited: 10 NOT USED (definite) S. Winczewski, J. Dziedzic, and J. Rybicki, “Central-force decomposition of spline-based modified embedded atom method potential,” Modelling and Simulation in Materials Science and Engineering. 2016. link Times cited: 0 Abstract: Central-force decompositions are fundamental to the calculat… read moreAbstract: Central-force decompositions are fundamental to the calculation of stress fields in atomic systems by means of Hardy stress. We derive expressions for a central-force decomposition of the spline-based modified embedded atom method (s-MEAM) potential. The expressions are subsequently simplified to a form that can be readily used in molecular-dynamics simulations, enabling the calculation of the spatial distribution of stress in systems treated with this novel class of empirical potentials. We briefly discuss the properties of the obtained decomposition and highlight further computational techniques that can be expected to benefit from the results of this work. To demonstrate the practicability of the derived expressions, we apply them to calculate stress fields due to an edge dislocation in bcc Mo, comparing their predictions to those of linear elasticity theory. read less NOT USED (definite) X. W. Zhou, M. E. Foster, R. Jones, P. Yang, H. Fan, and F. Doty, “A modified Stillinger-Weber potential for TlBr and its polymorphic extension,” Journal of Materials Science Research. 2015. link Times cited: 6 Abstract: TlBr is promising for g- and x- radiation detection, but suf… read moreAbstract: TlBr is promising for g- and x- radiation detection, but suffers from rapid performance degradation under the operating external electric fields. To enable molecular dynamics (MD) studies of this degradation, we have developed a Stillinger-Weber type of TlBr interatomic potential. During this process, we have also addressed two problems of wider interests. First, the conventional Stillinger-Weber potential format is only applicable for tetrahedral structures (e.g., diamond-cubic, zinc-blende, or wurtzite). Here we have modified the analytical functions of the Stillinger-Weber potential so that it can now be used for other crystal structures. Second, past modifications of interatomic potentials cannot always be applied by a broad community because any new analytical functions of the potential would require corresponding changes in the molecular dynamics codes. Here we have developed a polymorphic potential model that simultaneously incorporates Stillinger-Weber, Tersoff, embedded-atom method, and any variations (i.e., modified functions) of these potentials. We have implemented this polymorphic model in MD code LAMMPS, and demonstrated that our TlBr potential enables stable MD simulations under external electric fields. read less |
Tersoff_LAMMPS_AlbeNordlundNord_2002_GaAs__MO_799020228312_004
