LAMMPS Gao-Weber potential for Si-C developed by Gao and Weber (2002) v000

William J. Weber; Fei Gao

doi:10.25950/28ce47b3

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Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000

Interatomic potential for Carbon (C), Silicon (Si).
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Title A single sentence description.	LAMMPS Gao-Weber potential for Si-C developed by Gao and Weber (2002) v000
Description	Defect energetics in silicon carbide (SiC) have been widely studied using Tersoff potentials, but these potentials do not provide a good description of interstitial properties. In the present work, an empirical many-body interatomic potential is developed by fitting to various equilibrium properties and stable defect configurations in bulk SiC, using a lattice relaxation fitting approach. This parameterized potential has been used to calculate defect formation energies and to determine the most stable configurations for interstitials using the molecular dynamics method. Although the formation energies of vacancies are smaller than those obtained by ab initio calculations, the properties of antisite defects and interstitials are in good agreement with the results calculated by ab initio methods. It is found that the most favorable configurations for C interstitials are <100> and <110> dumbbells on both Si and C sites, with formation energies from 3.04 to 3.95 eV. The most favorable Si interstitial is the tetrahedral interstitial site, surrounded by four C atoms, with a formation energy of 3.97 eV. The present results will be discussed and compared to those obtained by others using various empirical potentials in SiC.
Species The supported atomic species.	C, Si
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	None
Content Origin	LAMMPS package 22-Sep-2017

Contributor	Ronald E. Miller
Maintainer	Ronald E. Miller
Developer	William J. Weber Fei Gao
Published on KIM	2019
How to Cite	This Simulator Model originally published in [1] is archived in OpenKIM [2-4]. [1] Gao F, Weber WJ. Empirical potential approach for defect properties in 3C-SiC. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms [Internet]. 2002May;191(1-4):504–8. Available from: https://doi.org/10.1016/s0168-583x(02)00600-6 doi:10.1016/s0168-583x(02)00600-6 — (Primary Source) A primary source is a reference directly related to the item documenting its development, as opposed to other sources that are provided as background information. [2] Weber WJ, Gao F. LAMMPS Gao-Weber potential for Si-C developed by Gao and Weber (2002) v000. OpenKIM; 2019. doi:10.25950/28ce47b3 [3] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6 [4] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a Click here to download the above citation in BibTeX format.
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). 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See the Deep Citation documentation for more information. 87 Citations (45 used) Show Model Used Show All Help us to determine which of the papers that cite this potential actually used it to perform calculations. If you know, click the . R. Peterson and D. Senesky, “Modeling of radiation-induced defect recovery in 3C-SiC under high field bias conditions,” Computational Materials Science. 2018. link Times cited: 2 Abstract: In this work, the implications of high field bias conditions… read more Abstract: In this work, the implications of high field bias conditions in radiation-induced defect recovery in 3C-SiC crystals is studied. It is well known that transient heating effects (or thermal spikes) occur when energetic swift heavy ions (SHIs) deposit energy to the surrounding medium via ionization. Here, we explore the dynamics of this transient event under high background electric fields in 3C-SiC, which is what occurs when an ion strike coincides with field-sensitive volumes. In this study, we use the Ensemble Monte Carlo method to quantify how the energy deposition of the ionized regions change in response to high background electric fields. Subsequently, we study the relationship between the radiation-induced thermal spike and defect recovery using molecular dynamics simulations. We find that field strengths below the critical breakdown of wide bandgap devices are sufficient to exacerbate the localized heating, which subsequently enhances the defect recovery effect. This work is beneficial for 3C-SiC electronics and materials used in high radiation environments. read less Y. Zhang et al., “Nanoscale engineering of radiation tolerant silicon carbide.,” Physical chemistry chemical physics : PCCP. 2012. link Times cited: 93 Abstract: Radiation tolerance is determined by how effectively the mic… read more Abstract: Radiation tolerance is determined by how effectively the microstructure can remove point defects produced by irradiation. Engineered nanocrystalline SiC with a high-density of stacking faults (SFs) has significantly enhanced recombination of interstitials and vacancies, leading to self-healing of irradiation-induced defects. While single crystal SiC readily undergoes an irradiation-induced crystalline to amorphous transformation at room temperature, the nano-engineered SiC with a high-density of SFs exhibits more than an order of magnitude increase in radiation resistance. Molecular dynamics simulations of collision cascades show that the nano-layered SFs lead to enhanced mobility of interstitial Si atoms. The remarkable radiation resistance in the nano-engineered SiC is attributed to the high-density of SFs within nano-sized grain structures that significantly enhance point defect annihilation. read less F. Gao, R. Devanathan, Y. Zhang, M. Posselt, and W. J. Weber, “Atomic-level simulation of epitaxial recrystallization and phase transformation in SiC,” Journal of Materials Research. 2006. link Times cited: 9 Abstract: A nano-sized amorphous layer embedded in an atomic simulatio… read more Abstract: A nano-sized amorphous layer embedded in an atomic simulation cell was used to study the amorphous-to-crystalline (a-c) transition and subsequent phase transformation by molecular-dynamics computer simulations in 3C–SiC. The recovery of bond defects at the interfaces is an important process driving the initial epitaxial recrystallization of the amorphous layer, which is hindered by the nucleation of a polycrystalline 2H–SiC phase. The kink sites and triple junctions formed at the interfaces between 2H–and 3C–SiC provide low-energy paths for 2H–SiC atoms to transform to 3C–SiC atoms. The spectrum of activation energies associated with these processes ranges from below 0.8 eV to about 1.9 eV. read less F. Gao and W. J. Weber, “Atomic-level computer simulation of SiC: defect accumulation, mechanical properties and defect recovery,” Philosophical Magazine. 2005. link Times cited: 8 Abstract: Damage accumulation simulated previously (F. Gao and W.J. We… read more Abstract: Damage accumulation simulated previously (F. Gao and W.J. Weber, Phys. Rev. B 66 024106 (2002)) has been used to study volume swelling of 3C–SiC, and to calculate the elastic constants, bulk and elastic moduli of the cascade-amorphized SiC. The swelling increases rapidly with dose at low-dose levels, but the rate of increase decreases dramatically at higher dose with a saturation volume change of 8.2% for the cascade-amorphized state. The elastic constants in the cascade-amorphized SiC decrease by about 19, 29 and 46% for C11, C12 and C44, respectively, and 23% for bulk and elastic moduli. In order to understand defect annealing of damage accumulation, the stable Frenkel pairs created at low-energy events have been annealed at different temperatures, using molecular dynamics methods, to determine the time required for interstitials to recombine with vacancies. The results show that the low activation energies qualitatively overlap with experimental values determined for defect recovery below 300 K. Thus, the present results suggest that this experimental recovery stage is associated with the spontaneous recovery of Frenkel pairs. read less R. Devanathan, F. Gao, and W. J. Weber, “Amorphization of silicon carbide by carbon displacement,” Applied Physics Letters. 2004. link Times cited: 36 Abstract: We have used molecular dynamics simulations to examine the p… read more Abstract: We have used molecular dynamics simulations to examine the possibility of amorphizing silicon carbide (SiC) by exclusively displacing C atoms. At a defect generation corresponding to 0.2 displacements per atom, the enthalpy surpasses the level of melt-quenched SiC, the density decreases by about 15%, and the radial distribution function shows a lack of long-range order. Prior to amorphization, the surviving defects are mainly C Frenkel pairs (67%), but Si Frenkel pairs (18%) and antisite defects (15%) are also present. The results indicate that SiC can be amorphized by C sublattice displacements. Chemical short-range disorder, arising mainly from Frenkel pair production, plays a significant role in the amorphization. read less F. Gao and W. J. Weber, “Recovery of close Frenkel pairs produced by low energy recoils in SiC,” Journal of Applied Physics. 2003. link Times cited: 96 Abstract: Simulations of displacement cascades in silicon carbide (SiC… read more Abstract: Simulations of displacement cascades in silicon carbide (SiC) indicate that most defects created are point defects, where interstitials are displaced only a small distance from the nearest vacancies. Of the interstitial defects produced in SiC, about 40% survive as freely migrating interstitials that can contribute to microstructural evolution during irradiation of SiC. The stable defect configurations in this study were created with low-energy recoils using molecular dynamics (MD) simulation. These stable Frenkel pairs have been annealed at different temperatures, using MD methods, to determine the time required for interstitials to recombine with vacancies. The MD data have been analyzed using an Arrhenius relation, and the activation energies for defect recombination processes range from 0.22 to 1.6 eV for C Frenkel pairs and from 0.28 to 0.9 eV for Si Frenkel pairs. These low activation energies for spontaneous recovery of Frenkel pairs in SiC are qualitatively consistent with the recovery processes o... read less S. Leroch, R. Stella, A. Hössinger, and L. Filipovic, “Molecular dynamics study of Al implantation in 4H-SiC,” 2023 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD). 2023. link Times cited: 0 Abstract: We have performed a molecular dynamics study of Al-implantat… read more Abstract: We have performed a molecular dynamics study of Al-implantation in 4H-SiC while investigating the types of defects produced and their quantity depending on the implantation temperature and dose. The damage to the SiC lattice should be minimized to facilitate the subsequent Al activation during annealing. Using the empirical Gao-Weber potential, together with a recently proposed Morse potential for the Al-SiC interaction, we show that implantation at elevated temperatures considerably reduces the creation of amorphous pockets and extended defect clusters. In a follow-up annealing study we aim to provide a correlation between dose/implantation temperature and the Al activation rate to give guidance for future fabrication of SiC devices. read less K. Yin, L. Shi, X.-N. Ma, Y. Zhong, M. Li, and X. He, “Thermal Conductivity of 3C/4H-SiC Nanowires by Molecular Dynamics Simulation,” Nanomaterials. 2023. link Times cited: 0 Abstract: Silicon carbide (SiC) is a promising material for thermoelec… read more Abstract: Silicon carbide (SiC) is a promising material for thermoelectric power generation. The characterization of thermal transport properties is essential to understanding their applications in thermoelectric devices. The existence of stacking faults, which originate from the “wrong” stacking sequences of Si–C bilayers, is a general feature of SiC. However, the effects of stacking faults on the thermal properties of SiC are not well understood. In this study, we evaluated the accuracy of Tersoff, MEAM, and GW potentials in describing the thermal transport of SiC. Additionally, the thermal conductivity of 3C/4H-SiC nanowires was investigated using non-equilibrium molecular dynamics simulations (NEMD). Our results show that thermal conductivity exhibits an increase and then saturation as the total lengths of the 3C/4H-SiC nanowires vary from 23.9 nm to 95.6 nm, showing the size effect of molecular dynamics simulations of the thermal conductivity. There is a minimum thermal conductivity, as a function of uniform period length, of the 3C/4H-SiC nanowires. However, the thermal conductivities of nanowires weakly depend on the gradient period lengths and the ratio of 3C/4H. Additionally, the thermal conductivity of 3C/4H-SiC nanowires decreases continuously from compressive strain to tensile strain. The reduction in thermal conductivity suggests that 3C/4H-SiC nanowires have potential applications in advanced thermoelectric devices. Our study provides insights into the thermal transport properties of SiC nanowires and can guide the development of SiC-based thermoelectric materials. read less M. Dung, “Structural Evolution of Single-Walled Carbon Nanotubes: Molecular Dynamics Simulation,” Defect and Diffusion Forum. 2022. link Times cited: 0 Abstract: We investigate the structural evolution of the single-walled… read more Abstract: We investigate the structural evolution of the single-walled carbon nanotubes (SWNTs) by molecular dynamics (MD) simulation using the Gao-Weber potential. The structural evolution of SWNTs is analyzed through the total energy per atom, the radial distribution function, coordination number, bond angle and the distribution of ring statistics. The results show that the melting temperature of SWNTs occurs at around Tm=5620 K. This value is in good agreement with the result of Zhang and co-workers. The visualization indicates that the initially perfect SWNTs is broken resulting in the ring of various. read less B.-G. Jeong, S. Lahkar, Q. An, and K. Reddy, “Mechanical Properties and Deformation Behavior of Superhard Lightweight Nanocrystalline Ceramics,” Nanomaterials. 2022. link Times cited: 4 Abstract: Lightweight polycrystalline ceramics possess promising physi… read more Abstract: Lightweight polycrystalline ceramics possess promising physical, chemical, and mechanical properties, which can be used in a variety of important structural applications. However, these ceramics with coarse-grained structures are brittle and have low fracture toughness due to their rigid covalent bonding (more often consisting of high-angle grain boundaries) that can cause catastrophic failures. Nanocrystalline ceramics with soft interface phases or disordered structures at grain boundaries have been demonstrated to enhance their mechanical properties, such as strength, toughness, and ductility, significantly. In this review, the underlying deformation mechanisms that are contributing to the enhanced mechanical properties of superhard nanocrystalline ceramics, particularly in boron carbide and silicon carbide, are elucidated using state-of-the-art transmission electron microscopy and first-principles simulations. The observations on these superhard ceramics revealed that grain boundary sliding induced amorphization can effectively accommodate local deformation, leading to an outstanding combination of mechanical properties. read less C. Yin et al., “A Multi-Scale Simulation Study of Irradiation Swelling of Silicon Carbide,” Materials. 2022. link Times cited: 0 Abstract: Silicon carbide (SiC) is a promising structural and cladding… read more Abstract: Silicon carbide (SiC) is a promising structural and cladding material for accident tolerant fuel cladding of nuclear reactor due to its excellent properties. However, when exposed to severe environments (e.g., during neutron irradiation), lattice defects are created in amounts significantly greater than normal concentrations. Then, a series of radiation damage behaviors (e.g., radiation swelling) appear. Accurate understanding of radiation damage of nuclear materials is the key to the design of new fuel cladding materials. Multi-scale computational simulations are often required to understand the physical mechanism of radiation damage. In this work, the effect of neutron irradiation on the volume swelling of cubic-SiC film with 0.3 mm was studied by using the combination of molecular dynamics (MD) and rate theory (RT). It was found that for C-vacancy (CV), C-interstitial (CI), Si-vacancy (SiV), Si-interstitial (SiI), and Si-antisite (SiC), the volume of supercell increases linearly with the increase of concentration of these defects, while the volume of supercell decreases linearly with the increase of defect concentration for C-antisite (CSi). Furthermore, according to the neutron spectrum of a certain reactor, one RT model was constructed to simulate the evolution of point defect under neutron irradiation. Then, the relationship between the volume swelling and the dose of neutrons can be obtained through the results of MD and RT. It was found that swelling typically increases logarithmically with radiation dose and saturates at relatively low doses, and that the critical dose for abrupt transition of volume is consistent with the available experimental data, which indicates that the rate theory model can effectively describe the radiation damage evolution process of SiC. This work not only presents a systematic study on the relationship between various point defect and excess volume, but also gives a good example of multi-scale modelling through coupling the results of binary collision, MD and RT methods, etc., regardless of the multi-scale modelling only focus on the evolution of primary point defects. read less D. Guo et al., “Ionization-induced defect annealing by fission product ions in SiC and its implication for UO2-SiC composite fuels,” Journal of Nuclear Materials. 2022. link Times cited: 3 J. Wu et al., “MD simulation of two-temperature model in ion irradiation of 3C-SiC: Effects of electronic and nuclear stopping coupling, ion energy and crystal orientation,” Journal of Nuclear Materials. 2021. link Times cited: 5 M. Barhoumi, N. Sfina, M. Said, and S. Znaidia, “Elastic and mechanical properties of aluminium and silicon carbide using density functional theory and beyond,” Solid State Communications. 2021. link Times cited: 3 Y. Huang, M. Wang, J. Li, and F. Zhu, “Effect of abrasive particle shape on the development of silicon substrate during nano-grinding,” Computational Materials Science. 2021. link Times cited: 14 Q. Ran et al., “Molecular dynamics simulation of displacement cascades in cubic silicon carbide,” Nuclear materials and energy. 2021. link Times cited: 10 D. T. N. Tranh, V. V. Hoang, and T. T. Hanh, “Modeling glassy SiC nanoribbon by rapidly cooling from the liquid: An affirmation of appropriate potentials,” Physica B-condensed Matter. 2021. link Times cited: 6 E. Zarkadoula, G. Samolyuk, Y. Zhang, and W. J. Weber, “Electronic stopping in molecular dynamics simulations of cascades in 3C–SiC,” Journal of Nuclear Materials. 2020. link Times cited: 22 T. C. Sagar, V. Chinthapenta, and M. Horstemeyer, “Effect of defect guided out-of-plane deformations on the mechanical properties of graphene,” Fullerenes, Nanotubes and Carbon Nanostructures. 2020. link Times cited: 5 Abstract: In this paper, nanoscale mechanical properties and failure b… read more Abstract: In this paper, nanoscale mechanical properties and failure behavior of graphene with Stone-Wales defect concentration were investigated using molecular dynamics simulations with the latest ReaxFFC-2013 potential that can accurately capture bond breakages of graphitic compounds. The choice of interatomic potential plays an essential role in capturing the deformation mechanism accurately. Stable configuration of two-dimensional graphene experiences out-of-plane deformation leading to ripples and wrinkles in graphene. It is observed that the mechanical properties such as Young’s modulus, ultimate tensile strength, and the fracture strain are dependent on the out-of-plane deformation, temperature, defect concentration, defect orientation, defect layout and loading configuration. It is observed that the post transient phase non-homogenous ripples and wrinkles influence the mechanical properties at low and high defect concentrations, respectively. read less L. Zhao, M. Alam, J. Zhang, R. Janisch, and A. Hartmaier, “Amorphization-governed elasto-plastic deformation under nanoindentation in cubic (3C) silicon carbide,” Ceramics International. 2020. link Times cited: 43 S. Bringuier et al., “Atomic insight into concurrent He, D, and T sputtering and near-surface implantation of 3C-SiC crystallographic surfaces,” Nuclear Materials and Energy. 2019. link Times cited: 13 B. Cowen and M. El-Genk, “Point defects production and energy thresholds for displacements in crystalline and amorphous SiC,” Computational Materials Science. 2018. link Times cited: 11 H. Jiang and I. Szlufarska, “Small-Angle Twist Grain Boundaries as Sinks for Point Defects,” Scientific Reports. 2018. link Times cited: 16 H. Jiang, X. Wang, and I. Szlufarska, “The Multiple Roles of Small-Angle Tilt Grain Boundaries in Annihilating Radiation Damage in SiC,” Scientific Reports. 2017. link Times cited: 16 A. Debelle et al., “Swift heavy ion induced recrystallization in cubic silicon carbide: New insights from designed experiments and MD simulations,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2014. link Times cited: 26 K. Kang, T. Eun, M.-C. Jun, and B.-J. Lee, “Governing factors for the formation of 4H or 6H-SiC polytype during SiC crystal growth: An atomistic computational approach,” Journal of Crystal Growth. 2014. link Times cited: 30 J. Xi et al., “Evolution of atoms with special coordination number in β-SiC with temperature,” Journal of Nuclear Materials. 2013. link Times cited: 7 M. Backman et al., “Molecular dynamics simulations of swift heavy ion induced defect recovery in SiC,” Computational Materials Science. 2013. link Times cited: 77 Y. Watanabe, K. Morishita, and A. Kohyama, “Composition dependence of formation energy of self-interstitial atom clusters in β-SiC: Molecular dynamics and molecular statics calculations,” Journal of Nuclear Materials. 2011. link Times cited: 9 Y. Watanabe, K. Morishita, and Y. Yamamoto, “Nucleation and growth of self-interstitial atom clusters in β-SiC during irradiation: Kinetic Monte-Carlo modeling,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2011. link Times cited: 14 Y. Watanabe, K. Morishita, A. Kohyama, H. Heinisch, and F. Gao, “Energetics of defects in β-SiC under irradiation,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2009. link Times cited: 16 Y. Watanabe, K. Morishita, A. Kohyama, H. Heinisch, and F. Gao, “Defect Properties in β-SiC Under Irradiation - Formation Energy of Interstitial Clusters,” Fusion Science and Technology. 2009. link Times cited: 4 Abstract: Molecular dynamics and molecular statics calculations have b… read more Abstract: Molecular dynamics and molecular statics calculations have been performed to evaluate the formation energy of self-interstitial atom (SIA) clusters in β-SiC. For SIA-clusters with stoichiometric composition, an attempt has been made to fit the calculated data points to a polynomial function of cluster size n. The resultant equation EF=1.01n1+2.04n1/2 may indicate the applicability to a wide range of cluster sizes. This formalization will be useful for the development of accurate model on nucleation and growth of SIA-clusters, which is required for the modeling on irradiation-induced microstructural evolutions of materials in nuclear fusion reactors. read less K. Morishita, Y. Watanabe, A. Kohyama, H. Heinisch, and F. Gao, “Nucleation and growth of vacancy clusters in β-SiC during irradiation,” Journal of Nuclear Materials. 2009. link Times cited: 15 F. Gao, Y. Zhang, R. Devanathan, M. Posselt, and W. J. Weber, “Atomistic simulations of epitaxial recrystallization in 4H-SiC along the [0001] direction,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2007. link Times cited: 3 R. Devanathan, F. Gao, and W. J. Weber, “Atomistic modeling of amorphous silicon carbide using a bond-order potential,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2007. link Times cited: 20 F. Gao, Y. Zhang, M. Posselt, and W. J. Weber, “Atomic-Level Simulations of Epitaxial Recrystallization and Amorphous-to-Crystalline Transition in 4H-SiC,” Physical Review B. 2006. link Times cited: 12 Abstract: The amorphous-to-crystalline (a-c) transition in 4H-SiC has … read more Abstract: The amorphous-to-crystalline (a-c) transition in 4H-SiC has been studied using molecular dynamics (MD) methods, with simulation times of up to a few hundred ns and at temperatures ranging from 1000 to 2000 K. Two nano-sized amorphous layers, one with the normal of a-c interfaces along the [ -12-10] direction and the other along the [ -1010] direction, were created within a crystalline cell to study expitaxial recrystallization and the formation of secondary phases. The recovery of bond defects at the interfaces is an important process driving the epitaxial recrystallization of the amorphous layers. The amorphous layer with the a-c interface normal along the [-12-10] direction can be completely recrystallized at the temperatures of 1500 and 2000 K, but the recrystallized region is defected with dislocations and stacking faults. On the other hand, the recrystallization process for the a-c interface normal along [-1010] direction is hindered by the nucleation of polycrystalline phases, and these secondary ordered phases are stable for longer simulation times. A general method to calculate activation energy spectra is employed to analyze the MD annealing simulations, and the recrystallization mechanism in SiC consists of multiple stages with activation energies ranging from 0.8 to 1.7 eV. read less V. Belko and A. Kuznetsov, “Frenkel pair accumulation in ion- and electron-irradiated SiC,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2006. link Times cited: 3 M. Posselt, F. Gao, and W. J. Weber, “Atomistic simulations on the thermal stability of the antisite pair in 3C- and 4H-SiC,” Physical Review B. 2006. link Times cited: 16 Abstract: The thermal stability of the first-neighbor antisite pair co… read more Abstract: The thermal stability of the first-neighbor antisite pair configurations in 3C- and 4H-SiC is investigated by a comprehensive atomistic study. At first the structure and energetics of these defects is determined in order to check the accuracy of the Gao-Weber interatomic potential used. The results are comparable with literature data obtained by the density-functional theory. Then, the lifetime of the antisite pair configurations is calculated for temperatures between 800 and 2500 K. Both in 3C- and 4H-SiC the thermal stability of the antisite pairs is rather low. In contrast to previous theoretical interpretations, the antisite pair can be therefore not correlated with the DI photoluminescence center that is stable to above 2000 K. The atomic mechanisms during the recombination of the antisite pair in 3C-SiC and of three antisite pair configurations in 4H-SiC is a modified concerted exchange. Due to the different sizes of the silicon and the carbon atoms, this process is not identical with the concerted exchange in Si. Two intermediate metastable configurations found during the recombination are similar to the bond defect in Si. Since the SiC lattice contains two types of atoms, there are also two different types of bond defects. The two bond defects canmore » be considered as the result of the incomplete recombination of a carbon vacancy and a neighboring mixed dumbbell interstitial. For selected temperatures the thermal stability of the antisite pair in 3C-SiC is investigated by molecular dynamics simulations that are based on the density-functional theory. Their results are very similar to those of the atomistic study, i.e. the Gao-Weber potential describes the antisite pair and its recombination reasonably well. The antisite pair in 4H-SiC with the two atoms on hexagonal sites has a slightly different formation energy than the other three antisite pair configurations in 4H-SiC. Its lifetime shows another dependence on the temperature, and its recombination is characterized by a separate motion of atoms.« less read less A. Noreyan and J. Amar, “Molecular dynamics simulations of nanoscratching of 3C SiC,” Wear. 2006. link Times cited: 53 F. Gao, W. J. Weber, M. Posselt, and V. Belko, “Atomic Computer Simulations of Defect Migration in 3C and 4H-SiC,” Materials Science Forum. 2004. link Times cited: 18 Abstract: Knowledge of the migration of intrinsic point defects is cru… read more Abstract: Knowledge of the migration of intrinsic point defects is crucial to understand defect recovery, various annealing stages and microstructural evolution after irradiation or ion implantation. Molecular dynamics (MD) and the nudged-elastic band method have been applied to investigate long-range migration of point defects in SiC over the temperature range from 0.36 to 0.95 Tm , and the defect diffusion coefficient, activation energy and defect correlation factor have been determined. The results show that the activation energies for C and Si interstitials in 3C-SiC are about 0.74 and 1.53 eV, respectively, while it is about 0.77 eV for a C interstitial in 4H-SiC. The minima energy paths reveal that the activation energies for C and Si vacancies are about 4.1 and 2.35 eV, respectively. Finally, the results are discussed and compared with experimental observations and available ab initio data. read less F. Gao, M. Posselt, V. Belko, Y. Zhang, and W. J. Weber, “Structures and energetics of defects: a comparative study of 3C- and 4H-SiC,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2004. link Times cited: 14 W. J. Weber, F. Gao, R. Devanathan, W. Jiang, and C.-M. Wang, “Ion-beam induced defects and nanoscale amorphous clusters in silicon carbide,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2004. link Times cited: 37 F. Gao, R. Devanathan, Y. Zhang, and W. J. Weber, “Annealing Simulations of Nano-Sized Amorphous Structures in SiC,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2005. link Times cited: 10 R. Devanathan, F. Gao, and W. J. Weber, “Computer Simulation of Displacement Damage in Silicon Carbide,” MRS Proceedings. 2004. link Times cited: 2 R. Devanathan, F. Gao, and W. J. Weber, “Molecular Dynamics Simulation of Point Defect Accumulation in 3C-SiC,” MRS Proceedings. 2003. link Times cited: 1 Abstract: Defect accumulation in silicon carbide has been simulated by… read more Abstract: Defect accumulation in silicon carbide has been simulated by molecular dynamics using a Brenner-type potential connected smoothly to the Ziegler-Biersack-Littmark potential. Displacement damage in 3C-SiC, which is known to consist of point defects, vacancy and interstitial clusters and anti-site defects, was modelled by introducing random displacements in the Si or C sublattice. SiC was amorphized by Si displacements at a damage level corresponding to 0.15 displacements per atom (dpa) and by C displacements at 0.25 dpa. In both cases, the damage consists of Si and C Frenkel pairs as well as anti-site defects. The results provide evidence that SiC can be amorphized by displacing C atoms exclusively and suggest that short-range disorder provides the driving force for amorphization of SiC. read less L. Ren and J. Lv, “Impact of H+, O+ and electron irradiation on the optoelectronic properties of β-Ga2O3 single crystals,” Materials Today Communications. 2023. link Times cited: 0 Y. Liu et al., “Deep learning inter-atomic potential for irradiation damage in 3C-SiC,” Computational Materials Science. 2023. link Times cited: 0 N. Mitra and K. Ramesh, “Physics of molecular deformation mechanism in 6H-SiC,” Modelling and Simulation in Materials Science and Engineering. 2023. link Times cited: 2 Abstract: Even though there have been several studies in literature of… read more Abstract: Even though there have been several studies in literature of 6H SiC, a proper physics based understanding of the molecular deformation mechanisms of the material under different loading conditions is still lacking. Experimentally, the brittle nature of the material leads to difficulties associated with in-situ determination of molecular deformation mechanisms of the material under an applied load; whereas, the complex material structure along with the bonding environment prevents proper computational identification of different types of inelasticity mechanisms within the material. Molecular dynamics study (on successful verification of the interatomic potential with experimental results) of pristine single crystals of 6H SiC have been used to probe the physics of molecular deformation mechanisms of the material along with its inherent orientational anisotropy. The study elucidates the experimentally observed mechanisms of defect nucleation and evolution through a detailed analysis of radial distribution functions, x-ray diffraction as well as phonon vibrational studies of the single crystal. Studies have been presented at room temperature, initial high temperature and different types of confinement effects of the material (including hydrostatic and different biaxial loading cases). The confinement resulted in an increase in stress and stiffness whereas increase in initial temperature resulted in a decrease compared to uniaxial stress loading conditions at room temperature. read less S. Sassi et al., “Energy loss in low energy nuclear recoils in dark matter detector materials,” Physical Review D. 2022. link Times cited: 5 Abstract: Recent progress in phonon-mediated detectors with eV-scale n… read more Abstract: Recent progress in phonon-mediated detectors with eV-scale nuclear recoil energy sensitivity requires an understanding of the effect of the crystalline defects on the energy spectrum expected from dark matter or neutrino coherent scattering. We have performed molecular dynamics simulations to determine the amount of energy stored in the lattice defects as a function of the recoil direction and energy. This energy can not be observed in the phonon measurement, thus affecting the observed energy spectrum compared to the underlying true recoil energy spectrum. We describe this effect for multiple commonly used detector materials and demonstrate how the predicted energy spectrum from dark matter scattering is modified. read less S. Pearton, A. Haque, A. Khachatrian, A. Ildefonso, L. Chernyak, and F. Ren, “Review—Opportunities in Single Event Effects in Radiation-Exposed SiC and GaN Power Electronics,” ECS Journal of Solid State Science and Technology. 2021. link Times cited: 19 A. Debelle, L. Thomé, I. Monnet, F. Garrido, O. Pakarinen, and W. J. Weber, “Ionization-induced thermally activated defect-annealing process in SiC,” Physical Review Materials. 2019. link Times cited: 15 Abstract: Ionizing events can lead to panoply of irradiation effects, … read more Abstract: Ionizing events can lead to panoply of irradiation effects, and in silicon carbide (SiC), they drastically modify the defect production rate or the initial density. To better understand this phenomenon, 6H-SiC single crystals were first predamaged using low-velocity 100-keV Fe+ ions at three fluences in the range of 1014cm−2 to induce three different initial disorder levels peaking at values between ∼0.8 and 1 (1 corresponding to full amorphization). Crystals were then submitted to swift heavy ion irradiation in the 1013cm−2 fluence range at both low (∼100 K) and high (∼770 K) temperature. Rutherford backscattering spectrometry in channeling conditions revealed that swift ions allow annealing part of the initial damage, the recovery efficiency increasing with the irradiation temperature and reaching 75% in initially severely disordered crystals. This temperature effect has been qualitatively predicted by molecular dynamics simulations. Transmission electron microscopy allowed imaging both the recovery and the difference in the microstructure of the layers irradiated at low or high temperature. Recovery cross sections are found to lie in the range of a few square nanometers, consistent with previously reported values. A scenario for a general, two-step annealing mechanism referred to as an ionization-activated, thermally assisted defect-annealing (IATADA) process is proposed. This mechanism rationalizes the diverse descriptions reported so far in the literature. read less G. Yang, S. Jang, F. Ren, S. Pearton, and J. Kim, “Influence of High-Energy Proton Irradiation on β-Ga2O3 Nanobelt Field-Effect Transistors.,” ACS applied materials & interfaces. 2017. link Times cited: 84 Abstract: The robust radiation resistance of wide-band gap materials i… read more Abstract: The robust radiation resistance of wide-band gap materials is advantageous for space applications, where the high-energy particle irradiation deteriorates the performance of electronic devices. We report on the effects of proton irradiation of β-Ga2O3 nanobelts, whose energy band gap is ∼4.85 eV at room temperature. Back-gated field-effect transistor (FET) based on exfoliated quasi-two-dimensional β-Ga2O3 nanobelts were exposed to a 10 MeV proton beam. The proton-dose- and time-dependent characteristics of the radiation-damaged FETs were systematically analyzed. A 73% decrease in the field-effect mobility and a positive shift of the threshold voltage were observed after proton irradiation at a fluence of 2 × 1015 cm-2. Greater radiation-induced degradation occurs in the conductive channel of the β-Ga2O3 nanobelt than at the contact between the metal and β-Ga2O3. The on/off ratio of the exfoliated β-Ga2O3 FETs was maintained even after proton doses up to 2 × 1015 cm-2. The radiation-induced damage in the β-Ga2O3-based FETs was significantly recovered after rapid thermal annealing at 500 °C. The outstanding radiation durability of β-Ga2O3 renders it a promising building block for space applications. read less 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 more Abstract: 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 L. Briquet et al., “Reactive force field potential for carbon deposition on silicon surfaces,” Journal of Physics: Condensed Matter. 2012. link Times cited: 16 Abstract: In this paper a new interatomic potential based on the Kieff… read more Abstract: In this paper a new interatomic potential based on the Kieffer force field and designed to perform molecular dynamics (MD) simulations of carbon deposition on silicon surfaces is implemented. This potential is a third-order reactive force field that includes a dynamic charge transfer and allows for the formation and breaking of bonds. The parameters for Si–C and C–C interactions are optimized using a genetic algorithm. The quality of the potential is tested on its ability to model silicon carbide and diamond physical properties as well as the formation energies of point defects. Furthermore, MD simulations of carbon deposition on reconstructed (100) silicon surfaces are carried out and compared to similar simulations using a Tersoff-like bond order potential. Simulations with both potentials produce similar results showing the ability to extend the use of the Kieffer potential to deposition studies. The investigation reveals the presence of a channelling effect when depositing the carbon at 45° incidence angle. This effect is due to channels running in directions symmetrically equivalent to the (110) direction. The channelling is observed to a lesser extent for carbon atoms with 30° and 60° incidence angles relative to the surface normal. On a pristine silicon surface, sticking coefficients were found to vary between 100 and 73%, depending on deposition conditions. read less X.-C. Li, X. Shu, Y. Liu, Y. Yu, F. Gao, and G. Lu, “Analytical W–He and H–He interatomic potentials for a W–H–He system,” Journal of Nuclear Materials. 2012. link Times cited: 75 W. J. Weber, F. Gao, R. Devanathan, W. Jiang, and Y. Zhang, “Defects and Ion-Solid Interactions in Silicon Carbide,” Materials Science Forum. 2005. link Times cited: 0 Abstract: Atomic-level simulations are used to determine defect produc… read more Abstract: Atomic-level simulations are used to determine defect production, cascade-overlap effects, and defect migration energies in SiC. Energetic C and Si collision cascades primarily produce single interstitials, mono-vacancies, antisite defects, and small defect clusters, while amorphous clusters are produced within 25% of Au cascades. Cascade overlap results in defect stimulated cluster growth that drives the amorphization process. The good agreement of disordering behavior and changes in volume and elastic modulus obtained computationally and experimentally provides atomic-level interpretation of experimentally observed features. Simulations indicate that close-pair recombination activation energies range from 0.24 to 0.38 eV, and long-range migration energies for interstitials and vacancies are determined. read less W. J. Weber, F. Gao, W. Jiang, and Y. Zhang, “Fundamental nature of ion–solid interactions in SiC,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2003. link Times cited: 13 F. Gao and W. J. Weber, “Atomic simulation of ion-solid interaction in ceramics,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2003. link Times cited: 10 V. Belko, M. Posselt, and E. Chagarov, “Improvement of the repulsive part of the classical interatomic potential for SiC,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2003. link Times cited: 15 L. Corrales and W. J. Weber, “State of theory and computer simulations of radiation effects in ceramics,” Current Opinion in Solid State & Materials Science. 2003. link Times cited: 7 R. Devanathan, “Interatomic Potentials for Nuclear Materials,” Handbook of Materials Modeling. 2020. link Times cited: 1 G. Ackland and G. Bonny, “Interatomic Potential Development,” Comprehensive Nuclear Materials. 2020. link Times cited: 4 D. Sahoo, I. Szlufarska, D. Morgan, and N. Swaminathan, “Role of pre-existing point defects on primary damage production and amorphization in silicon carbide (β-SiC),” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2018. link Times cited: 13 G. Ackland, “1.10 – Interatomic Potential Development.” 2012. link Times cited: 10 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 F. Gao, “Computer Simulation Methods for Defect Configurations and Nanoscale Structures.” 2009. link Times cited: 2 W. J. Weber, F. Gao, R. Devanathan, W. Jiang, and Y. Zhang, “Experimental and Computational Studies of Ion-Solid Interactions in Silicon Carbide,” MRS Proceedings. 2003. link Times cited: 3 Abstract: Experimental and computational results on ion-beam-induced d… read more Abstract: Experimental and computational results on ion-beam-induced defect production, damage accumulation, and thermal recovery in SiC are reviewed. The accumulation and recovery of disorder on the Si and C sublattices have been determined experimentally by ion-channeling methods. Atomic-level simulations are used to determine defect production, cascade-overlap effects, and defect migration energies. Energetic Si and C collision cascades, with energies up to 50 keV, primarily produce single interstitials, mono-vacancies, antisite defects, and small defect clusters. Overlapping of Si and C cascades results in the interaction of defects and clusters that stimulates cluster growth and produces long-range structural disorder. For energetic Au cascades, nanoscale amorphous clusters are produced directly within about 25% of the Au cascades, along with point defects and smaller clusters. The disordering behavior and the changes in volume and elastic modulus obtained experimentally and from molecular dynamics simulations are in good agreement, thus providing atomic-level interpretation of experimentally observed features. Simulations of close-pair production and recombination in SiC indicate that the activation energies for recombination of most close pairs range from 0.24 to 0.38 eV. Multi-axial channeling measurements indicate annealing below 300 K results in relaxation of some interstitials to lower-energy configurations. Long-range migration energies for interstitial and vacancies havemore » likewise been determined by computational methods.« less read less Y. Xie, J. Vandermause, S. Ramakers, N. Protik, A. Johansson, and B. Kozinsky, “Uncertainty-aware molecular dynamics from Bayesian active learning for phase transformations and thermal transport in SiC,” npj Computational Materials. 2022. link Times cited: 14 S. Pearton et al., “Review—Radiation Damage in Wide and Ultra-Wide Bandgap Semiconductors,” ECS Journal of Solid State Science and Technology. 2021. link Times cited: 36 W. Ai et al., “Degradation of β-Ga2O3 Schottky barrier diode under swift heavy ion irradiation,” Chinese Physics B. 2021. link Times cited: 9 Abstract: Wen-Si Ai(艾文思)1,2, Jie Liu(刘杰)1,2,†, Qian Feng(冯倩)3,‡, Peng-… read more Abstract: Wen-Si Ai(艾文思)1,2, Jie Liu(刘杰)1,2,†, Qian Feng(冯倩)3,‡, Peng-Fei Zhai(翟鹏飞)1,2, Pei-Pei Hu(胡培培)1,2, Jian Zeng(曾健)1,2, Sheng-Xia Zhang(张胜霞)1,2, Zong-Zhen Li(李宗臻)1,2, Li Liu(刘丽)1,2, Xiao-Yu Yan(闫晓宇)1,2, and You-Mei Sun(孙友梅)1,2 1Institute of Modern Physics, Chinese Academy of Sciences (CAS), Lanzhou 730000, China 2School of Nuclear Science and Technology, University of Chinese Academy of Sciences, Beijing 100049, China 3State Key Discipline Laboratory of Wide Band Gap Semiconductor Technology, School of Microelectronics, Xidian University, Xi’an 710071, China read less J.-X. Chen et al., “High-energy x-ray radiation effects on the exfoliated quasi-two-dimensional β-Ga2O3 nanoflake field-effect transistors,” Nanotechnology. 2020. link Times cited: 6 Abstract: The effects of x-ray irradiation on the mechanically exfolia… read more Abstract: The effects of x-ray irradiation on the mechanically exfoliated quasi-two-dimensional (quasi-2D) β-Ga2O3 nanoflake field-effect transistors (FETs) under the condition of biasing voltage were systematically investigated for the first time. It has been revealed that the device experienced two stages during irradiation. At low ionizing doses (<240 krad), the device performance is mainly influenced by the photo-effect and the subsequent persistent photocurrent (PPC) effect as a result of the pre-existing electron traps (e-trap) in the oxides far away from the SiO2/β-Ga2O3 interface. At larger doses (>240 krad), the device characteristics are dominated by the radiation-induced structural or compositional deterioration. The newly-generated e-traps are found located at the SiO2/β-Ga2O3 interface. This study shed light on the future radiation-tolerant device fabrication process development, paving a way towards the feasibility and practicability of β-Ga2O3-based devices in extreme-environment applications. read less B. Cowen, M. El-Genk, K. Hattar, and S. Briggs, “Investigations of irradiation effects in crystalline and amorphous SiC,” Journal of Applied Physics. 2019. link Times cited: 9 Abstract: The effects of irradiation on 3C-silicon carbide (SiC) and a… read more Abstract: The effects of irradiation on 3C-silicon carbide (SiC) and amorphous SiC (a-SiC) are investigated using both in situ transmission electron microscopy (TEM) and complementary molecular dynamics (MD) simulations. The single ion strikes identified in the in situ TEM irradiation experiments, utilizing a 1.7 MeV Au3+ ion beam with nanosecond resolution, are contrasted to MD simulation results of the defect cascades produced by 10–100 keV Si primary knock-on atoms (PKAs). The MD simulations also investigated defect structures that could possibly be responsible for the observed strain fields produced by single ion strikes in the TEM ion beam irradiation experiments. Both MD simulations and in situ TEM experiments show evidence of radiation damage in 3C-SiC but none in a-SiC. Selected area electron diffraction patterns, based on the results of MD simulations and in situ TEM irradiation experiments, show no evidence of structural changes in either 3C-SiC or a-SiC. read less I. Belov, “Application of Empirical Si–O–C Potential to Simulate Amorphous Atomic Structures and Transition Layers by the Bond Switching Method,” Crystallography Reports. 2019. link Times cited: 0 L. Pizzagalli, “Atomistic modeling of point defect contributions to swelling in Xe-implanted silicon carbide,” Journal of Nuclear Materials. 2018. link Times cited: 6 B. Szpunar, L. Malakkal, J. Rahman, and J. Szpunar, “Atomistic modeling of thermo‐mechanical properties of cubic SiC,” Journal of the American Ceramic Society. 2018. link Times cited: 10 D. Sun, R. Li, J. Ding, P. Zhang, Y. Wang, and J. Zhao, “Interaction between helium and intrinsic point defects in 3C-SiC single crystal,” Journal of Applied Physics. 2017. link Times cited: 24 Abstract: Silicon carbide (SiC) is a candidate structural material for… read more Abstract: Silicon carbide (SiC) is a candidate structural material for fission and fusion reactors as well as an important wide band-gap semiconductor for electronic devices. Using first-principles calculations, we systemically investigate the energetics and stability of helium (He) atoms and intrinsic point defects inside single-crystalline 3C-SiC. We find that the formation energy of interstitial He is lower than those of point defects. Inside 3C-SiC, the He-C interaction is stronger than He-Si. Hence, the interstitial He atom in the Si tetrahedral site has a stronger interaction with the six C atoms in the second nearest neighbor than the four nearest neighboring Si atoms. For interstitial He atoms, the equilibrium He-He distance is about 1.81 A with a weak attraction of 0.09 eV. According to the binding energies of Hen (n = 2–4) clusters, He interstitials can form He bubbles without involving other types of structural defects. Moreover, a Si (C) monovacancy can accommodate up to 11 (9) He atoms. The Hen cluster... read less H. Ko, A. Kaczmarowski, I. Szlufarska, and D. Morgan, “Data for: Optimization of self-interstitial clusters in 3C-SiC with Genetic Algorithm.” 2017. link Times cited: 9 T. Kawamura, M. Mizutani, Y. Suzuki, Y. Kangawa, and K. Kakimoto, “Strain energy analysis of screw dislocations in 4H-SiC by molecular dynamics,” Japanese Journal of Applied Physics. 2016. link Times cited: 3 Abstract: We simulated screw dislocations with the Burgers vector para… read more Abstract: We simulated screw dislocations with the Burgers vector parallel to the [0001] direction in 4H-SiC by a classical molecular dynamics method. A stable structure of an extended dislocation generated by the dissociation of a screw dislocation was identified by calculating the strain energy caused by dislocation cores and stacking faults. As a result, we conclude that the most expected structure of the extended dislocation is made of partial dislocations with the Burgers vector b = 1/2c + 1/2c (c is equal to the thickness of one period in the c-axis direction of 4H-SiC) and the stacking fault that is parallel to the a-plane, and that the distance between the dislocation cores is less than about 44 Å. read less G. Samolyuk, Y. Osetsky, and R. Stoller, “Molecular dynamics modeling of atomic displacement cascades in 3C–SiC: Comparison of interatomic potentials,” Journal of Nuclear Materials. 2015. link Times cited: 27 R. Iguchi, T. Kawamura, Y. Suzuki, M. Inoue, Y. Kangawa, and K. Kakimoto, “Molecular dynamics simulation of graphene growth by surface decomposition of 6H-SiC(0001) and,” Japanese Journal of Applied Physics. 2014. link Times cited: 4 Abstract: Much attention has been paid to graphene growth by the surfa… read more Abstract: Much attention has been paid to graphene growth by the surface decomposition of SiC. A SiC substrate surface contains a Si-terminated (0001) face and a C-terminated face. It was reported that graphene layers on these two faces have different structures and electronic properties. We studied the effects of the SiC substrate surface, i.e., of the Si-face and C-face, and annealing temperature on graphene growth using classical molecular dynamics (MD) simulation. It was found that quality of graphene on the Si-face was better than that on the C-face. In addition, graphene coverage was high at a high annealing temperature. read less A. Sagara et al., “Integrated Material System Modeling of Fusion Blanket,” Materials Transactions. 2013. link Times cited: 1 Abstract: 1National Institute for Fusion Science, Toki 509-5292, Japan… read more Abstract: 1National Institute for Fusion Science, Toki 509-5292, Japan 2Sandia National Laboratories, Albuquerque, NM 87123-1129, USA 3Shimane University, Matsue 690-8504, Japan 4University of Californian, San Diego, CA 92093-0417, USA 5Kyushu University, Fukuoka 812-8581, Japan 6Shizuoka University, Shizuoka 422-8529, Japan 7Department of Materials Science and Engineering, University of Tennessee, Knoxville, USA 8Institute of Advanced Energy, Kyoto University, Kyoto 611-0011, Japan 9Pacific Northwest National Laboratory, Richland, WA 99352, USA 10Institute of Laser Engineering, Osaka University, Suita 5650871, Japan read less C. Henager, F. Gao, S. Hu, G. Lin, E. Bylaska, and N. Zabaras, “Simulating Interface Growth and Defect Generation in CZT – Simulation State of the Art and Known Gaps.” 2012. link Times cited: 1 Abstract: This one-year, study topic project will survey and investiga… read more Abstract: This one-year, study topic project will survey and investigate the known state-of-the-art of modeling and simulation methods suitable for performing fine-scale, fully 3-D modeling, of the growth of CZT crystals at the melt-solid interface, and correlating physical growth and post-growth conditions with generation and incorporation of defects into the solid CZT crystal. In the course of this study, this project will also identify the critical gaps in our knowledge of modeling and simulation techniques in terms of what would be needed to be developed in order to perform accurate physical simulations of defect generation in melt-grown CZT. The transformational nature of this study will be, for the first time, an investigation of modeling and simulation methods for describing microstructural evolution during crystal growth and the identification of the critical gaps in our knowledge of such methods, which is recognized as having tremendous scientific impacts for future model developments in a wide variety of materials science areas. read less R. Devanathan, “Radiation damage evolution in ceramics,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2009. link Times cited: 27 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 more Abstract: 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 M. Posselt, F. Gao, W. J. Weber, and V. Belko, “A comparative study of the structure and energetics of elementary defects in 3C- and 4H-SiC,” Journal of Physics: Condensed Matter. 2004. link Times cited: 34 Abstract: The potential non-equivalent defects in both 3C- and 4H-SiC … read more Abstract: The potential non-equivalent defects in both 3C- and 4H-SiC are classified by a new method that is based on symmetry considerations. In 4H-SiC their number is considerably higher than in 3C-SiC, since the hexagonal symmetry leads to diversification. The different theoretical methods hitherto used to investigate defects in 3C-SiC are critically reviewed. Classical MD simulations with a recently developed interatomic potential are employed to investigate the stability, structure and energetics of the large number of non-equivalent defects that may exist in 4H-SiC. Most of the potential defect configurations in 4H-SiC are found to be stable. The interstitials between hexagonal and trigonal rings, which do not exist in 3C-SiC, are characteristic for 4H-SiC and other hexagonal polytypes. The structure and energetics of some complex and anisotropic dumbbells depend strongly on the polytype. On the other hand, polytypism does not have a significant influence on the properties of the more compact and isotropic defects, such as vacancies, antisites, hexagonal interstitials, and many dumbbells. The results allow conclusions to be drawn about the energy hierarchy of the defects. read less F. Gao, G. Henkelman, W. J. Weber, L. Corrales, and H. Jónsson, “Finding possible transition states of defects in silicon-carbide and alpha-iron using the dimer method,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2003. link Times cited: 25 C. Jiang, D. Morgan, and I. Szlufarska, “Structures and stabilities of small carbon interstitial clusters in cubic silicon carbide,” Acta Materialia*. 2014. link Times cited: 19
Funding	Not available

Short KIM ID The unique KIM identifier code.	SM_606253546840_000
Extended KIM ID The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.	Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000
DOI	10.25950/28ce47b3 https://doi.org/10.25950/28ce47b3 https://commons.datacite.org/doi.org/10.25950/28ce47b3
KIM Item Type	Simulator Model
KIM API Version	2.1
Simulator Name The name of the simulator as defined in kimspec.edn.	LAMMPS
Potential Type	gw
Simulator Potential	gw
Run Compatibility	portable-models

Verification Check Dashboard

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Grade	Name	Category	Brief Description	Full Results	Aux File(s)
P All elements claimed by model are supported in at least one of the tested configurations.	vc-species-supported-as-stated	mandatory	The model supports all species it claims to support; see full description.	Results	Files
P Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.	vc-periodicity-support	mandatory	Periodic boundary conditions are handled correctly; see full description.	Results	Files
P Model energy has permutation symmetry for all configurations the model was able to compute.	vc-permutation-symmetry	mandatory	Total energy and forces are unchanged when swapping atoms of the same species; see full description.	Results	Files
A The letter grade A was assigned because the normalized error in the computation was 1.18667e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.	vc-forces-numerical-derivative	consistency	Forces computed by the model agree with numerical derivatives of the energy; see full description.	Results	Files
P The model is C^1 continuous. This means that the model has continuous energy and continuous first derivative.	vc-dimer-continuity-c1	informational	The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description.	Results	Files
P Model energy and forces are invariant with respect to rigid-body motion (translation and rotation) for all configurations the model was able to compute.	vc-objectivity	informational	Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.	Results	Files
P Model energy has inversion symmetry for all configurations the model was able to compute.	vc-inversion-symmetry	informational	Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.	Results	Files
N/A Unable to perform verification check due to an error.	vc-memory-leak	informational	The model code does not have memory leaks (i.e. it releases all allocated memory at the end); see full description.	Results	Files
N/A Thread safety can only be checked for KIM Models.	vc-thread-safe	mandatory	The model returns the same energy and forces when computed in serial and when using parallel threads for a set of configurations. Note that this is not a guarantee of thread safety; see full description.	Results	Files

This bar chart plot shows the mono-atomic body-centered cubic (bcc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: C

Species: Si

Cohesive Energy Graph

This graph shows the cohesive energy versus volume-per-atom for the current mode for four mono-atomic cubic phases (body-centered cubic (bcc), face-centered cubic (fcc), simple cubic (sc), and diamond). The curve with the lowest minimum is the ground state of the crystal if stable. (The crystal structure is enforced in these calculations, so the phase may not be stable.) Graphs are generated for each species supported by the model.

Species: Si

Species: C

Diamond Lattice Constant

This bar chart plot shows the mono-atomic face-centered diamond lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Si

Species: C

Dislocation Core Energies

This graph shows the dislocation core energy of a cubic crystal at zero temperature and pressure for a specific set of dislocation core cutoff radii. After obtaining the total energy of the system from conjugate gradient minimizations, non-singular, isotropic and anisotropic elasticity are applied to obtain the dislocation core energy for each of these supercells with different dipole distances. Graphs are generated for each species supported by the model.

(No matching species)

FCC Elastic Constants

This bar chart plot shows the mono-atomic face-centered cubic (fcc) elastic constants predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Si

Species: C

FCC Lattice Constant

This bar chart plot shows the mono-atomic face-centered cubic (fcc) lattice constant predicted by the current model (shown in red) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: C

Species: Si

FCC Stacking Fault Energies

This bar chart plot shows the intrinsic and extrinsic stacking fault energies as well as the unstable stacking and unstable twinning energies for face-centered cubic (fcc) predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

FCC Surface Energies

This bar chart plot shows the mono-atomic face-centered cubic (fcc) relaxed surface energies predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

SC Lattice Constant

This bar chart plot shows the mono-atomic simple cubic (sc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: C

Species: Si

Cubic Crystal Basic Properties Table

Species: C

Species: Si

Tests

ClusterEnergyAndForces__TD_000043093022_003

Conjugate gradient relaxation of atomic cluster v003

Creators: Daniel S. Karls
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/b47dd4c4

Given an xyz file corresponding to a finite cluster of atoms, this Test Driver computes the total potential energy and atomic forces on the configuration. The positions are then relaxed using conjugate gradient minimization and the final positions and forces are recorded. These results are primarily of interest for training machine-learning algorithms.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1951
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2111
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2079
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2047
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2079
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2047
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2047
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2111
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2111
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2111
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2111
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2015
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3071
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2111
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2111
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2079
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2047
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2111
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2975
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2111
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2079
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2015
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1919
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3071
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2079
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687

CohesiveEnergyVsLatticeConstant__TD_554653289799_002

Cohesive energy versus lattice constant curve for monoatomic cubic lattices v002

Creators: Daniel S. Karls
Contributor: karls
Publication Year: 2018
DOI: https://doi.org/10.25950/c6746c52

This Test Driver uses LAMMPS to compute the cohesive energy of a given monoatomic cubic lattice (fcc, bcc, sc, or diamond) at a variety of lattice spacings. The lattice spacings range from a_min (=a_min_frac*a_0) to a_max (=a_max_frac*a_0) where a_0, a_min_frac, and a_max_frac are read from stdin (a_0 is typically approximately equal to the equilibrium lattice constant). The precise scaling and number of lattice spacings sampled between a_min and a_0 (a_0 and a_max) is specified by two additional parameters passed from stdin: N_lower and samplespacing_lower (N_upper and samplespacing_upper). Please see README.txt for further details.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Cohesive energy versus lattice constant curve for bcc Carbon	view	3209
Cohesive energy versus lattice constant curve for bcc Silicon	view	2406
Cohesive energy versus lattice constant curve for diamond Carbon	view	2984
Cohesive energy versus lattice constant curve for diamond Silicon	view	2374
Cohesive energy versus lattice constant curve for fcc Carbon	view	2471
Cohesive energy versus lattice constant curve for fcc Silicon	view	2406
Cohesive energy versus lattice constant curve for sc Carbon	view	2727
Cohesive energy versus lattice constant curve for sc Silicon	view	3112

ElasticConstantsCrystal__TD_034002468289_000

Elastic constants for arbitrary crystals at zero temperature and pressure v000

Creators:
Contributor: ilia
Publication Year: 2024
DOI: https://doi.org/10.25950/888f9943

Computes the elastic constants for an arbitrary crystal. A robust computational protocol is used, attempting multiple methods and step sizes to achieve an acceptably low error in numerical differentiation and deviation from material symmetry. The crystal structure is specified using the AFLOW prototype designation as part of the Crystal Genome testing framework. In addition, the distance from the obtained elasticity tensor to the nearest isotropic tensor is computed.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for CSi in AFLOW crystal prototype A2B_cP12_205_c_a at zero temperature and pressure v000		view	241770

ElasticConstantsCubic__TD_011862047401_005

Elastic constants for cubic crystals at zero temperature and pressure v005

Creators: Junhao Li and Ellad Tadmor
Contributor: tadmor
Publication Year: 2019
DOI: https://doi.org/10.25950/49c5c255

Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc, diamond) by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for bcc C at zero temperature v005	view	4749
Elastic constants for bcc Si at zero temperature v005	view	3786
Elastic constants for diamond C at zero temperature v000	view	6224
Elastic constants for diamond Si at zero temperature v000	view	20566
Elastic constants for fcc C at zero temperature v005	view	5519
Elastic constants for fcc Si at zero temperature v005	view	3850
Elastic constants for sc C at zero temperature v005	view	3850
Elastic constants for sc Si at zero temperature v005	view	4203

ElasticConstantsHexagonal__TD_612503193866_003

Elastic constants for hexagonal crystals at zero temperature v003

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/10.25950/2e4b93d9

Computes the elastic constants for hcp crystals by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for hcp Si at zero temperature		view	4749

ElasticConstantsHexagonal__TD_612503193866_004

Elastic constants for hexagonal crystals at zero temperature v004

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2019
DOI: https://doi.org/10.25950/d794c746

Computes the elastic constants for hcp crystals by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for hcp C at zero temperature v004		view	2006

EquilibriumCrystalStructure__TD_457028483760_002

Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002

Creators:
Contributor: ilia
Publication Year: 2024
DOI: https://doi.org/10.25950/2f2c4ad3

Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype A2B_cP12_205_c_a v002	view	74431
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype A2B_tP6_131_i_e v002	view	45570
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF136_227_aeg v002	view	2188271
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF16_227_c v002	view	185986
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF240_202_h2i v002	view	1894624
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF4_225_a v002	view	72884
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF8_227_a v002	view	125955
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF8_227_a v002	view	128394
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI12_229_d v002	view	253696
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_206_c v002	view	60213
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_229_f v002	view	106308
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI82_217_acgh v002	view	502607
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI8_214_a v002	view	119633
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP1_221_a v002	view	58381
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP20_221_gj v002	view	102806
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cP46_223_cik v002	view	577553
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_bc2f v002	view	58026
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_e2f v002	view	73915
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP16_194_e3f v002	view	49884
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP1_191_a v002	view	73915
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP2_191_c v002	view	80264
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP2_194_c v002	view	76786
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP40_191_hjmno v002	view	184103
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_bc v002	view	75903
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_f v002	view	45570
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP4_194_f v002	view	87019
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP58_164_2d3i3j v002	view	196984
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP68_194_ef2h2kl v002	view	334302
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP8_194_ef v002	view	75093
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR10_166_5c v002	view	65925
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR14_166_7c v002	view	104689
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR2_166_c v002	view	37671
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR4_166_2c v002	view	60737
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR60_166_2h4i v002	view	5168012
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC164_15_e20f v002	view	1296740
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_mC16_12_4i v002	view	84958
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC16_12_4i v002	view	91565
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_mn v002	view	306048
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_pq v002	view	81783
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_65_gh v002	view	64345
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v002	view	1081780
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oF16_69_gh v002	view	119090
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oI120_71_lmn6o v002	view	452237
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oP16_62_4c v002	view	100713
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_tI8_139_h v002	view	87829
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI8_139_h v002	view	45813
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tP106_137_a5g4h v002	view	1795015
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_cF8_216_a_c v002	view	77347
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_cF8_225_a_b v002	view	71150
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP10_156_2a2bc_2a2bc v002	view	86430
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP12_186_a2b_a2b v002	view	49641
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP16_186_a3b_a3b v002	view	58390
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP20_156_4a3b3c_4a3b3c v002	view	76254
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP28_156_5a5b4c_5a5b4c v002	view	89803
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP32_186_3a5b_3a5b v002	view	82634
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP36_156_8a5b5c_8a5b5c v002	view	128026
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP38_156_7a6b6c_7a6b6c v002	view	195904
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP42_156_7a7b7c_7a7b7c v002	view	314919
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP4_186_b_b v002	view	65449
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP54_156_9a9b9c_9a9b9c v002	view	2616988
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP8_186_ab_ab v002	view	59927
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR10_160_5a_5a v002	view	117646
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR14_160_7a_7a v002	view	287488
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR16_160_8a_8a v002	view	65074
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR18_160_9a_9a v002	view	117145
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR22_160_11a_11a v002	view	114411

LatticeConstant2DHexagonalEnergy__TD_034540307932_002

Cohesive energy and equilibrium lattice constant of hexagonal 2D crystalline layers v002

Creators: Ilia Nikiforov
Contributor: ilia
Publication Year: 2019
DOI: https://doi.org/10.25950/dd36239b

Given atomic species and structure type (graphene-like, 2H, or 1T) of a 2D hexagonal monolayer crystal, as well as an initial guess at the lattice spacing, this Test Driver calculates the equilibrium lattice spacing and cohesive energy using Polak-Ribiere conjugate gradient minimization in LAMMPS

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Cohesive energy and equilibrium lattice constant of graphene v002		view	2303

LatticeConstantCubicEnergy__TD_475411767977_007

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/2765e3bf

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Equilibrium zero-temperature lattice constant for bcc C v007	view	6558
Equilibrium zero-temperature lattice constant for bcc Si v007	view	6238
Equilibrium zero-temperature lattice constant for diamond C v007	view	7517
Equilibrium zero-temperature lattice constant for diamond Si v007	view	6494
Equilibrium zero-temperature lattice constant for fcc C v007	view	7389
Equilibrium zero-temperature lattice constant for fcc Si v007	view	6846
Equilibrium zero-temperature lattice constant for sc C v007	view	6462
Equilibrium zero-temperature lattice constant for sc Si v007	view	6558

LatticeConstantHexagonalEnergy__TD_942334626465_004

Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v004

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/10.25950/25bcc28b

Calculates lattice constant of hexagonal bulk structures at zero temperature and pressure by using simplex minimization to minimize the potential energy.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Equilibrium lattice constants for hcp Si		view	11230

LatticeConstantHexagonalEnergy__TD_942334626465_005

Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v005

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/c339ca32

Calculates lattice constant of hexagonal bulk structures at zero temperature and pressure by using simplex minimization to minimize the potential energy.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Equilibrium lattice constants for hcp C v005		view	33173

TriclinicPBCEnergyAndForces__TD_892847239811_003

Potential energy and atomic forces of periodic, non-orthogonal cell of atoms v003

Creators: Daniel S. Karls
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/c3dca28e

Given an extended xyz file corresponding to a non-orthogonal periodic box of atoms, use LAMMPS to compute the total potential energy and atomic forces.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2143
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2271
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2783
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2175
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2815
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2207
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2847
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2911
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2783
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2303
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2815
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2815
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2207
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2815
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2271
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2175
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2143
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2911
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1983
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3007
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2271
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2143
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2879
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2303
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2815
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2783
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2847
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2783
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2815
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2207
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2271
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2175
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2303
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2015
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2271
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2783
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2879
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2783
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2783
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2271
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3007
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2271
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2303
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2783
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2815
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2111
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2271
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2175
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2207
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2367

Errors

ElasticConstantsCubic__TD_011862047401_004

Test	Error Categories	Link to Error page
Elastic constants for bcc Si at zero temperature	other	view

ElasticConstantsHexagonal__TD_612503193866_003

Test	Error Categories	Link to Error page
Elastic constants for hcp Si at zero temperature	other	view

EquilibriumCrystalStructure__TD_457028483760_000

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP16_194_e3f v000	other	view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP1_191_a v000	other	view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP2_194_c v000	other	view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP58_164_2d3i3j v000	other	view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR4_166_2c v000	other	view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC16_12_4i v000	other	view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_65_gh v000	other	view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v000	other	view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oF16_69_gh v000	other	view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oI120_71_lmn6o v000	other	view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI8_139_h v000	other	view
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP38_156_7a6b6c_7a6b6c v000	other	view

EquilibriumCrystalStructure__TD_457028483760_002

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI16_206_c v002	other	view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hR8_148_cf v002	other	view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_67_m v002	other	view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI4_141_a v002	other	view

LatticeConstantCubicEnergy__TD_475411767977_007

Test	Error Categories	Link to Error page
Equilibrium zero-temperature lattice constant for bcc C v007	other	view
Equilibrium zero-temperature lattice constant for bcc Si v007	other	view
Equilibrium zero-temperature lattice constant for diamond C v007	other	view
Equilibrium zero-temperature lattice constant for diamond Si v007	other	view
Equilibrium zero-temperature lattice constant for fcc C v007	other	view
Equilibrium zero-temperature lattice constant for fcc Si v007	other	view
Equilibrium zero-temperature lattice constant for sc C v007	other	view
Equilibrium zero-temperature lattice constant for sc Si v007	other	view

LatticeConstantHexagonalEnergy__TD_942334626465_005

Test	Error Categories	Link to Error page
Equilibrium lattice constants for hcp Si v005	other	view

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Cubic Crystal Basic Properties Table

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