LAMMPS Tersoff-ZBL potential for Si-C developed by Devanathan, Diaz de la Rubia, and Weber (1998) v000

Ram Devanathan; Tomas Diaz de la Rubia; William J. Weber

doi:10.25950/ab249ae7

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Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000

Interatomic potential for Carbon (C), Silicon (Si).
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Title A single sentence description.	LAMMPS Tersoff-ZBL potential for Si-C developed by Devanathan, Diaz de la Rubia, and Weber (1998) v000
Description	We have calculated the displacement threshold energies (Ed) for C and Si primary knock-on atoms (PKA) in β-SiC using molecular dynamic simulations. The interactions between atoms were modeled using a modified form of the Tersoff potential in combination with a realistic repulsive potential obtained from density-functional theory calculations. The simulation cell was cubic, contained 8000 atoms and had periodic boundaries. The temperature of the simulation was about 150 K. Our results indicate strong anisotropy in the Ed values for both Si and C PKA. The displacement threshold for Si varies from about 36 eV along [001] to 113 eV along [111], while Ed for C varies from 28 eV along [111] to 71 eV along [111]. These results are in good agreement with experimental observations.
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	NIST IPRP (https://www.ctcms.nist.gov/potentials/C.html#C-Si)

Contributor	Daniel S. Karls
Maintainer	Daniel S. Karls
Developer	Ram Devanathan Tomas Diaz de la Rubia William J. Weber
Published on KIM	2019
How to Cite	This Simulator Model originally published in [1] is archived in OpenKIM [2-4]. [1] Devanathan R, Rubia TD de la, Weber WJ. Displacement threshold energies in β-SiC. Journal of Nuclear Materials [Internet]. 1998;253(1):47–52. Available from: http://www.sciencedirect.com/science/article/pii/S0022311597003048 doi:10.1016/S0022-3115(97)00304-8 — (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] Devanathan R, Rubia TD de la, Weber WJ. LAMMPS Tersoff-ZBL potential for Si-C developed by Devanathan, Diaz de la Rubia, and Weber (1998) v000. OpenKIM; 2019. doi:10.25950/ab249ae7 [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. 135 Citations (102 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 . 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 S. Yang, Y. Nakagawa, M. Kondo, and T. Shibayama, “Anisotropic Defect Distribution in He+-Irradiated 4h-Sic: Effect of Stress on Defect Distribution,” AMI: Acta Materialia. 2021. link Times cited: 18 Abstract: Irradiation-induced anisotropic swelling in hexagonal α-SiC … read more Abstract: Irradiation-induced anisotropic swelling in hexagonal α-SiC is known to degrade the mechanical properties of SiC; however, the associated physical mechanism and microstructural process remain insufficiently understood. In this study, an anisotropic swelling condition where the surface normal direction was allowed to freely expand with constraint in the lateral direction was introduced in 4H-SiC using selected-area He+ irradiation, and the internal defect distribution was investigated using transmission electron microscopy (TEM) and advanced scanning TEM. The defect distribution was compared to that in non-selected-area He+-irradiated 4H-SiC and electron-irradiated TEM-foil 4H-SiC. An anisotropic defect distribution was observed in the selected-area He+-ion-irradiated 4H-SiC, with interstitial defects preferentially redistributed in the surface normal direction ([0004]) and negative volume defects (such as vacancies and/or carbon antisite defects) dominantly located in the lateral directions ([ 11 2 ¯ 0 ] and [ 10 1 ¯ 0 ]). This anisotropy of the defect distribution was substantially lower in the non-selected-area He+-irradiated and electron-irradiated samples. The stress condition in the three samples was also measured and analyzed. In the selected-area He+-irradiated 4H-SiC, compressive stress was introduced in the lateral directions (([ 10 1 ¯ 0 ] and [ 11 2 ¯ 0 ])), with little stress introduced in the surface normal direction ([0004]); this stress condition was introduced at the beginning of ion irradiation. The compressive stress likely inhibits the formation of interstitial defects in the lateral directions, enhancing the anisotropy of the defect distribution in SiC. read less J. Woźny, A. Kovalchuk, J. Podgórski, and Z. Lisik, “Extended Hückel Semi-Empirical Approach as an Efficient Method for Structural Defects Analysis in 4H-SiC,” Materials. 2021. link Times cited: 1 Abstract: This paper presents an efficient method to calculate the inf… read more Abstract: This paper presents an efficient method to calculate the influence of structural defects on the energy levels and energy band-gap for the 4H-SiC semiconductor. The semi-empirical extended Hückel method was applied to both ideal 4H-SiC crystal and different structures with defects like vacancies, stacking faults, and threading edge dislocations. The Synopsys QuatumATK package was used to perform the simulations. The results are in good agreement with standard density functional theory (DFT) methods and the computing time is much lower. This means that a structure with ca. 1000 atoms could be easily modeled on typical computing servers within a few hours of computing time, enabling fast and accurate simulation of non-ideal atomic structures. read less E. Kishor and N. Swaminathan, “Molecular-dynamics-based characterization and comparison of the radiation damage properties of three polytypes of cubic BC3,” Sādhanā. 2020. link Times cited: 1 Z. Xu et al., “Nanocutting mechanism of 6H-SiC investigated by scanning electron microscope online observation and stress-assisted and ion implant-assisted approaches,” The International Journal of Advanced Manufacturing Technology. 2020. link Times cited: 14 Z. Xu et al., “Nanocutting mechanism of 6H-SiC investigated by scanning electron microscope online observation and stress-assisted and ion implant-assisted approaches,” The International Journal of Advanced Manufacturing Technology. 2020. link Times cited: 0 W.-min Li et al., “Threshold displacement energies and displacement cascades in 4H-SiC: Molecular dynamic simulations,” AIP Advances. 2019. link Times cited: 15 Abstract: Molecular dynamic (MD) simulations were used to study thresh… read more Abstract: Molecular dynamic (MD) simulations were used to study threshold displacement energy (TDE) surface and Si displacement cascades in 4H-SiC system. To figure out the role of different Wyckoff sites in determining the TDE values, both Si and C atoms in 2a and 2b Wyckoff sites were separately considered as the primary knocked atoms (PKA). The initial kinetic energy was then distributed along 146 different crystallographic directions at 10 K. TDE surface appeared highly anisotropic for Si and C displacements along different crystallographic directions. The TDE was determined as 41 eV for Si and 16 eV for C. The average values of TDE over two Wyckoff sites were estimated to 66 eV for Si PKA and 24 eV for C PKA. The displacement cascades produced by Si recoils of energies spanning varied from 5 keV to 50 keV at 300 K. To count the number of point defects using Voronoi cell analysis method, the crystal structure of 4H–SiC was transformed from hexagonal to orthorhombic. It was found that the surviving defects at the end of cascades were dominated by C vacancies and interstitials due to low displacement energies of C atoms and greater number of C interstitials when compared to C vacancies.Molecular dynamic (MD) simulations were used to study threshold displacement energy (TDE) surface and Si displacement cascades in 4H-SiC system. To figure out the role of different Wyckoff sites in determining the TDE values, both Si and C atoms in 2a and 2b Wyckoff sites were separately considered as the primary knocked atoms (PKA). The initial kinetic energy was then distributed along 146 different crystallographic directions at 10 K. TDE surface appeared highly anisotropic for Si and C displacements along different crystallographic directions. The TDE was determined as 41 eV for Si and 16 eV for C. The average values of TDE over two Wyckoff sites were estimated to 66 eV for Si PKA and 24 eV for C PKA. The displacement cascades produced by Si recoils of energies spanning varied from 5 keV to 50 keV at 300 K. To count the number of point defects using Voronoi cell analysis method, the crystal structure of 4H–SiC was transformed from hexagonal to orthorhombic. It was found that the surviving defects at th... read less Z. Bai, L. Zhang, H. Li, and L. Liu, “Nanopore Creation in Graphene by Ion Beam Irradiation: Geometry, Quality, and Efficiency.,” ACS applied materials & interfaces. 2016. link Times cited: 56 Abstract: Ion beam irradiation is a promising approach to fabricate na… read more Abstract: Ion beam irradiation is a promising approach to fabricate nanoporous graphene for various applications, including DNA sequencing, water desalination, and phase separation. Further advancement of this approach and rational design of experiments all require improved mechanistic understanding of the physical drilling process. Here, we demonstrate that, by using oblique ion beam irradiation, the nanopore family is significantly expanded to include more types of nanopores of tunable geometries. With the hopping, sweeping, and shoving mechanisms, ions sputter carbon atoms even outside the ion impact zone, leading to extended damage particularly at smaller incident angles. Moreover, with lower energies, ions may be absorbed to form complex ion-carbon structures, making the graphene warped or curly at pore edges. Considering both efficiency and quality, the optimal ion energy is identified to be 1000 eV at an incident angle of 30° with respect to the graphene sheet and 400-500 eV at higher incident angles. All of these results suggest the use of oblique ion beam and moderate energy levels to efficiently fabricate high-quality nanopores of tunable geometries in graphene for a wide range of applications. read less K. Leung, Z. Pan, and D. Warner, “Kohn–Sham density functional theory prediction of fracture in silicon carbide under mixed mode loading,” Modelling and Simulation in Materials Science and Engineering. 2016. link Times cited: 6 Abstract: The utility of silicon carbide (SiC) for high temperature st… read more Abstract: The utility of silicon carbide (SiC) for high temperature structural application has been limited by its brittleness. To improve its ductility, it is paramount to develop a sound understanding of the mechanisms controlling crack propagation. In this manuscript, we present direct ab initio predictions of fracture in SiC under pure mode I and mixed mode loading, utilizing a Kohn–Sham Density Functional Theory (KSDFT) framework. Our results show that in both loading cases, cleavage occurs at a stress intensity factor (SIF) only slightly higher than the Griffith toughness, focusing on a (1 1 1) [1 1¯ 0] ?> crack in the 3C-SiC crystal structure. This lattice trapping effect is shown to decrease with mode mixity, due to the formation of a temporary surface bond that forms during decohesion under shear. Comparing the critical mode I SIF to the value obtained in experiments suggests that some plasticity may occur near a crack tip in SiC even at low temperatures. Ultimately, these findings provide a solid foundation upon which to study the influence of impurities on brittleness, and upon which to develop empirical potentials capable of realistically simulating fracture in SiC. read less W. Li and J. Xue, “Ion implantation of low energy Si into graphene: insight from computational studies,” RSC Advances. 2015. link Times cited: 7 Abstract: By employing both molecular dynamics (MD) simulations and ab… read more Abstract: By employing both molecular dynamics (MD) simulations and ab initio calculations based on the density functional theory (DFT), we studied the efficiency of doping graphene with low energy Si ions implantation. Mainly two types of substitutional doping configurations resulting from Si ion implantation were found in graphene, namely perfect Si substitution at monovacancy (Si@MV), and Si interstitial defect at divacancy site (Si@DV). High efficiency for Si substitutions was obtained within a wide energy range varied between 30–150 eV. At the optimum energy of 70 eV, up to 59% of the incident Si ions would be incorporated in graphene by Si@MV. Moreover, the experimental doping efficiency should be higher than the above value of 59% because Si adatom on graphene surface can be eventually turned into a substitution atom via annihilating with a vacancy defect produced in the collision process. Such high doping efficiency makes ion implantation a powerful tool to dope graphene with Si and similar elements. Our results provide a theoretical clue for the property engineering of graphene by using ion irradiation technique, in particular for doping graphene with heavy ions. read less S. Kiani et al., “Dislocation glide-controlled room-temperature plasticity in 6H-SiC single crystals,” Acta Materialia. 2014. link Times cited: 45 E. Jin, L. Niu, E. Lin, and Z. Duan, “Effects of irradiation on the mechanical behavior of twined SiC nanowires,” Journal of Applied Physics. 2013. link Times cited: 8 Abstract: Irradiation is known to bring new features in one-dimensiona… read more Abstract: Irradiation is known to bring new features in one-dimensional nano materials. In this study, we used molecular dynamics simulations to investigate the irradiation effects on twined SiC nanowires. Defects tend to accumulate from outside toward inside of the twined SiC nanowires with increasing irradiation dose, leading to a transition from brittle to ductile failure under tensile load. Atomic chains are formed in the ductile failure process. The first-principles calculations show that most of the atomic chains are metallic. 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 J. Palko and J. R. Srour, “Amorphous Inclusions in Irradiated Silicon and Their Effects on Material and Device Properties,” IEEE Transactions on Nuclear Science. 2008. link Times cited: 27 Abstract: Clustered damage plays an important role in determining the … read more Abstract: Clustered damage plays an important role in determining the electronic properties of silicon irradiated with particles having a relatively high rate of nonionizing energy loss. This damage has generally been treated as being heavily defected crystal, but substantial evidence points to amorphization. The structure of radiation-produced amorphous regions in silicon is modeled here using atomistic techniques. Those regions consist of a phase distinct from the surrounding crystal, and models based on amorphous inclusions can explain the dominance of clusters in determining key electronic properties in irradiated bulk material and devices. read less W. Jiang, W. J. Weber, C. M. Wang, and Y. Zhang, “Disordering behavior and helium diffusion in He^+ irradiated 6H–SiC,” Journal of Materials Research. 2002. link Times cited: 14 Abstract: Single-crystal 6H–SiC wafers were irradiated at 300 K with 5… read more Abstract: Single-crystal 6H–SiC wafers were irradiated at 300 K with 50 keV He^+ ions to fluences ranging from 7.5 to 250 He^+/nm^2. Ion-channeling experiments with 2.0 MeV He^+ Rutherford backscattering spectrometry were performed to determine the depth profile of Si disorder. The measured profiles are consistent with SRIM-97 simulations at and below 45 He^+/nm^2 but higher than the SRIM-97 prediction at both 100 and 150 He^+/nm^2. Cross-sectional transmission electron microscopy study indicated that the volume expansion of the material is not significant at intermediate damage levels. Results from elastic recoil detection analysis suggested that the implanted He atoms diffuse in a high-damage regime toward the surface. read less X. Zhou, M. Hou, R. Liu, and B. Liu, “Fabrication of beryllium oxide based fully ceramic microencapsulated nuclear fuels with dispersed TRISO particles by pressureless sintering method,” Journal of Nuclear Materials. 2024. link Times cited: 0 Y. Chen, H. Liu, C. Yan, and H. Wei, “Influence of Temperature and Incidence Angle on the Irradiation Cascade Effect of 6H-SiC: Molecular Dynamics Simulations,” Micromachines. 2023. link Times cited: 0 Abstract: SiC devices have been typically subjected to extreme environ… read more Abstract: SiC devices have been typically subjected to extreme environments and complex stresses during operation, such as intense radiation and large diurnal amplitude differences on the lunar surface. Radiation displacement damage may lead to degradation or failure of the performance of semiconductor devices. In this paper, the effects of temperature and incidence angle on the irradiation cascade effect of 6H-SiC were investigated separately using the principles of molecular dynamics. Temperatures were set to 100 K, 150 K, 200 K, 250 K, 300 K, 350 K, 400 K and 450 K. The incidence direction was parallel to the specified crystal plane, with angles of 8°, 15°, 30°, 45°, 60° and 75° to the negative direction of the Z-axis. In this paper, the six types of defects were counted, and the microscopic distribution images and trajectories of each type of defect were extracted. The results show a linear relationship between the peak of the Frenkel pair and temperature. The recombination rate of Frenkel pairs depends on the local temperature and degree of aggregation at the center of the cascade collision. Increasing the angle of incidence first inhibits and then promotes the production of total defects and Frenkel pairs. The lowest number of total defects, Frenkel pairs and antisite defects are produced at a 45° incident angle. At an incidence angle of 75°, larger size hollow clusters and anti-clusters are more likely to appear in the 6H-SiC. 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 Z. Ou, W. Wu, and H. Dai, “Molecular dynamics simulation-based study of single-crystal 3C-SiC nano-indentation with water film,” Applied Physics A. 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 Y. Fan, Z. Xu, C. Yang, Z. Yang, K. Zhang, and S. Zheng, “Xenon ion implantation induced defects and amorphization in 4H–SiC: Insights from MD simulation and Raman spectroscopy characterization,” Ceramics International. 2023. link Times cited: 2 L. H. Tuan and L. Sang, “Annealing coatings of graphene on silicon and application to tribology,” Tribology International. 2023. link Times cited: 1 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 Y. Chen, H. Liu, T. Gao, and H. Wei, “Simulation of the Irradiation Cascade Effect of 6H-SiC Based on Molecular Dynamics Principles,” Micromachines. 2023. link Times cited: 1 Abstract: When semiconductor materials are exposed to radiation fields… read more Abstract: When semiconductor materials are exposed to radiation fields, cascade collision effects may form between the radiation particles in the radiation field and the lattice atoms in the target material, creating irradiation defects that can lead to degradation or failure of the performance of the device. In fact, 6H-SiC is one of the typical materials for third-generation broadband semiconductors and has been widely used in many areas of intense radiation, such as deep space exploration. In this paper, the irradiation cascade effect between irradiated particles of different energies in the radiation and lattice atoms in 6H-SiC target materials is simulated based on the molecular dynamics analysis method, and images of the microscopic trajectory evolution of PKA and SKA are obtained. The recombination rates of the Frenkel pairs were calculated at PKA energies of 1 keV, 2 keV, 5 keV, and 10 keV. The relationship between the number of defects, the spatial distribution pattern of defects, and the clustering of defects in the irradiation cascade effect of 6H-SiC materials with time and the energy of PKA are investigated. The results show that the clusters are dominated by vacant clusters and are mainly distributed near the trajectories of the SKA. The number and size of vacant clusters, the number of Frenkel pairs, and the intensity of cascade collisions of SKAs are positively correlated with the magnitude of the energy of the PKA. The recombination rate of Frenkel pairs is negatively correlated with the magnitude of the energy of PKA. read less H. Huang, Y. Zhong, B. Cai, J. Wang, Z. Liu, and Q. Peng, “Size- and Temperature-Dependent Thermal Transport Across a Cu−Diamond Interface: Non-Equilibrium Molecular Dynamics Simulations,” SSRN Electronic Journal. 2023. link Times cited: 3 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 W. Wu, Y. Hu, X. Meng, J. Dai, and H. Dai, “Molecular dynamics simulation of ion-implanted single-crystal 3C-SiC nano-indentation,” Journal of Manufacturing Processes. 2022. link Times cited: 12 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 Y. Jin et al., “Role of interface on irradiation damage of Cu−diamond composites using classical molecular dynamics simulations,” Ceramics International. 2022. link Times cited: 4 T.-K. Liu, T. Shao, F. Lyu, X. Lai, and A. Shen, “Molecular dynamics simulations to assess the radiation resistance of different crystal orientations of diamond under neutron irradiation,” Modelling and Simulation in Materials Science and Engineering. 2022. link Times cited: 0 Abstract: The evolution of defects in diamond under neutron irradiatio… read more Abstract: The evolution of defects in diamond under neutron irradiation was studied via molecular dynamics simulation, with under temperatures of 300–1600 K, primary knock-on atom (PKA) energies of 1–5 keV, and incident orientations in [111], [110], and [100]. The results reveal that the formation of Frenkel pairs is insensitive to temperature but strongly dependent on PKA energy and direction. While interstitials are difficult to cluster in diamond, the size and number of vacancy clusters correlate positively with the PKA energy. Moreover, a decrease in thermal spikes is observed, which is ascribed to the fact that most interstitials can bond with surrounding carbon atoms, which prevents them from moving back to the vacancy in the [111] and [100] directions. Consequently, thermal spikes decrease or disappear as the energy increases. This trend shows directional differences. The radiation resistance of diamond with respect to the direction is [110] > [111] > [100] below 1000 K, and [110] > [111] ≈ [100] at temperatures higher (1600 K). This research can be applied in radiation damage prediction and the radiation-related defect interpretation of diamonds. read less Q. Wang, N. Gui, X. Huang, X. Yang, J. Tu, and S. Jiang, “The effect of temperature and cascade collision on thermal conductivity of 3C-SiC: A molecular dynamics study,” International Journal of Heat and Mass Transfer. 2021. link Times cited: 10 D. Sahoo, P. Chaudhuri, and N. Swaminathan, “A molecular dynamics study of displacement cascades and radiation induced amorphization in Li2TiO3,” Computational Materials Science. 2021. link Times cited: 11 Q. Ran et al., “Molecular dynamics simulation of displacement cascades in cubic silicon carbide,” Nuclear materials and energy. 2021. link Times cited: 10 H. He et al., “Primary damage of 10 keV Ga PKA in bulk GaN material under different temperatures,” Nuclear Engineering and Technology. 2020. link Times cited: 14 A. Y. Nobakht et al., “Reconstruction of effective potential from statistical analysis of dynamic trajectories,” arXiv: Mesoscale and Nanoscale Physics. 2020. link Times cited: 6 Abstract: The broad incorporation of microscopic methods is yielding a… read more Abstract: The broad incorporation of microscopic methods is yielding a wealth of information on atomic and mesoscale dynamics of individual atoms, molecules, and particles on surfaces and in open volumes. Analysis of such data necessitates statistical frameworks to convert observed dynamic behaviors to effective properties of materials. Here we develop a method for stochastic reconstruction of effective acting potentials from observed trajectories. Using the Silicon vacancy defect in graphene as a model, we develop a statistical framework to reconstruct the free energy landscape from calculated atomic displacements. 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 B. Dacus, B. Beeler, and D. Schwen, “Calculation of threshold displacement energies in UO2,” Journal of Nuclear Materials. 2019. link Times cited: 15 X. Fu, Z. Xu, Z. He, A. Hartmaier, and F. Fang, “Molecular dynamics simulation of silicon ion implantation into diamond and subsequent annealing,” Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 2019. link Times cited: 17 Y. Li, Y. Li, and W. Xiao, “Point defects and grain boundary effects on tensile strength of 3C-SiC studied by molecular dynamics simulations,” Nuclear Engineering and Technology. 2019. link Times cited: 4 M. A. Abdol, S. Sadeghzadeh, M. Jalaly, and M. M. Khatibi, “Constructing a three-dimensional graphene structure via bonding layers by ion beam irradiation,” Scientific Reports. 2019. link Times cited: 18 C. Xu, G. He, C. Liu, and H. Wang, “Twin-size effects on the hardness and plastic deformation mechanisms of nanotwinned diamond,” Ceramics International. 2018. link Times cited: 18 M. Suhail, B. Puliyeri, P. Chaudhuri, R. Annabattula, and N. Swaminathan, “Molecular Dynamics Simulation of Primary Damage in β-Li2TiO3,” Fusion Engineering and Design. 2018. link Times cited: 7 B. Cowen and M. El-Genk, “Characterization of radiation damage in TiO2 using molecular dynamics simulations,” Modelling and Simulation in Materials Science and Engineering. 2018. link Times cited: 1 Abstract: Molecular dynamics simulations are carried out to characteri… read more Abstract: Molecular dynamics simulations are carried out to characterize irradiation effects in TiO2 rutile, for wide ranges of temperatures (300–900 K) and primary knock-on atom (PKA) energies (1–10 keV). The number of residual defects decreases with increased temperature and decreased PKA energy, but is independent of PKA type. In the ballistic phase, more oxygen than titanium defects are produced, however, the primary residual defects are titanium vacancies and interstitials. Defect clustering depends on the PKA energy, temperature, and defect production. For some 10 keV PKAs, the largest cluster of vacancies at the peak of the ballistic phase and after annealing has up to ≈1200 and 100 vacancies, respectively. For the 10 keV PKAs at 300 K, the energy storage, primarily in residual Ti vacancies and interstitials, is estimated at 140–310 eV. It decreases with increased temperature to as little as 5–180 eV at 900 K. Selected area electron diffraction patterns and radial distribution functions confirm that although localized amorphous regions form during the ballistic phase, TiO2 regains full crystallinity after annealing. read less 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 X. Ma et al., “Graphitization resistance determines super hardness of lonsdaleite, nanotwinned and nanopolycrystalline diamond,” Carbon. 2018. link Times cited: 25 C. Zhang, H.-Z. Song, F. Mao, C. Wang, D.-Q. Wang, and F.-S. Zhang, “Molecular dynamics simulation of irradiation damage of SiC/Gra/SiC composites,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2017. link Times cited: 4 S. Goel, S. Chavoshi, and A. Murphy, “Molecular dynamics simulation (MDS) to study nanoscale machining processes.” 2017. link Times cited: 2 Abstract: 1 Molecular dynamics simulation (MDS) to study nanoscale cut… read more Abstract: 1 Molecular dynamics simulation (MDS) to study nanoscale cutting processes Saurav Goel1, Saeed Zare Chavoshi2 and Adrian Murphy3 1Precision Engineering Institute, School of Aerospace, Transport and Manufacturing, Cranfield University, Cranfield, Bedfordshire, MK430AL, UK 2Mechanical Engineering Department, Imperial College London, London, SW7 2AZ, UK 3School of Mechanical and Aerospace Engineering, Queen’s University, Belfast, BT9 5AH, UK Corresponding author Tel.: +44 1234754132, Email address: sgoel.diamond@gmail.com read less J. Martinez-Asencio, C. Ruestes, E. Bringa, and M. Caturla, “Defect production in Ar irradiated graphene membranes under different initial applied strains,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2017. link Times cited: 1 Y. Li, W. Xiao, and H. Li, “Molecular dynamics simulation of C/Si ratio effect on the irradiation swelling of β-SiC,” Journal of Nuclear Materials. 2016. link Times cited: 4 B. Cowen and M. El-Genk, “Probability-based threshold displacement energies for oxygen and silicon atoms in α-quartz silica,” Computational Materials Science. 2016. link Times cited: 17 J. Xi et al., “The role of point defects in the swelling and elastic modulus of irradiated cubic silicon carbide,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2015. link Times cited: 11 Y. Han and V. Tomar, “An ab-initio analysis of the influence of knock-on atom induced damage on the peak tensile strength of 3C-SiC grain boundaries,” International Journal of Damage Mechanics. 2015. link Times cited: 2 Abstract: The effect of knock-on atom induced damage on the peak tensi… read more Abstract: The effect of knock-on atom induced damage on the peak tensile strength of cubic silicon carbide (3C-SiC) is examined using an ab-initio simulation framework based on Car–Parrinello molecular dynamics (CPMD) method. The framework examines the effect of impact damage caused by a knock-on atom with velocities corresponding to four different kinetic energy levels (50 eV, 500 eV, 1 keV, and 2 keV) in three different SiC structure samples with different grain boundary (GB) configurations. Analyses show that peak tensile strength of the examined structures decreases by up to 37% in samples with GBs due to the impact damage caused by knock-on atom when compared with the case of single crystalline SiC under similar conditions. Analyses reveal new insights regarding the influence of bond strength change under knock-on atom induced impact damage on peak tensile strength of the examined structures. It is found that the peak tensile strength of the examined structures is a function of change in temperature, impact energy, and GB configuration. In order to extend the observed correlation of the peak tensile strength with atomic configurations to other structure types, a fractal dimension based approach is adopted to predict structure peak tensile strength as a function of knock-on atom impact energy, temperature, and GB configuration. Analyses show that the tensile strength of the examined SiC structures increases as a function of their fractal dimension increase. Fractal dimensions also change as a function of change in impact energy level and the corresponding damage in an inversely proportional manner. Based on the observed correlations, an empirical relation to predict structure peak tensile strength as a function of simulation parameters is developed. The developed relation is found to predict strength data of structures not included in the fitting with good accuracy. read less Y. Rosandi and H. Urbassek, “Subsurface and interface channeling of keV ions in graphene/SiC,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2014. link Times cited: 1 K. Leung, Z. Pan, and D. Warner, “Atomistic-based predictions of crack tip behavior in silicon carbide across a range of temperatures and strain rates,” Acta Materialia. 2014. link Times cited: 25 J. Xi et al., “Evolution of Defects and Defect Clusters in β-SiC Irradiated at High Temperature,” Fusion Science and Technology. 2014. link Times cited: 11 Abstract: A molecular dynamics study has been performed to investigate… read more Abstract: A molecular dynamics study has been performed to investigate the generation and evolution of damage states in irradiated β-SiC at high temperature. It is found that most of the C antisites (SiC) are created during the early collisional phase, while the Si antisites (CSi) are significantly produced during the thermal spike phase. A modified near-neighbor point defect density (NPDD) is introduced to study the spatial aggregation of different defects during the displacement cascades, and feature of defect clusters evolution is analyzed in details. The dominated types of vacancy clusters after the displacement cascades are two- and three-size chainlike ones. And the vacancy NPDD (V-NPDD) decreases as the recoil energy increases. Furthermore, after the thermal spike phase, there is an additional annealing process during which the interstitials and antisites turn into defect clusters, respectively. read less 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 Y. Han and V. Tomar, “An ab initio study of the structure–strength correlation in impact damaged SiC grain boundaries,” Computational Materials Science. 2014. link Times cited: 4 P. K. Nandi, A. Annamareddy, and J. Eapen, “Role of CSL Boundaries on Displacement Cascades in β-SiC,” MRS Proceedings. 2013. link Times cited: 0 Abstract: Molecular dynamics (MD) simulations are carried out to under… read more Abstract: Molecular dynamics (MD) simulations are carried out to understand the mechanisms of damage production and recovery near grain boundaries in β-SiC under neutron irradiation. Our investigations show that the damage generated by radiation is reduced by the presence of a ∑9{122}[110] tilt grain boundary. Directional displacements which are averaged over an isoconfigurational ensemble are used to characterize the statistical nature of atomic mobility near the grain boundary. read less P. Käshammer and T. Sinno, “Interactions of twin boundaries with intrinsic point defects and carbon in silicon,” Journal of Applied Physics. 2013. link Times cited: 22 Abstract: Although multicrystalline silicon (mc-Si) is currently the m… read more Abstract: Although multicrystalline silicon (mc-Si) is currently the most widely used material for fabricating photovoltaic cells, its electrical properties remain limited by several types of defects, which interact in complex ways that are not yet fully understood. A particularly important phenomenon is the interaction between grain boundaries and intrinsic point defects or impurity atoms, such as carbon, oxygen, nitrogen, and various types of metals. Here, we use empirical molecular dynamics to study the interactions of Σ3{111}, Σ9{221}, and Σ27{552} twin boundaries, which account for over 50% of all grain boundaries in mc-Si, with self-interstitials, vacancies, and substitutional carbon atoms. It is shown that twin boundary-point defect interaction energies increase with twinning order and that they are predominantly attractive. We also find that twin boundary interactions with substitutional carbon are highly spatially heterogeneous, exhibiting alternating repulsive-attractive regions that correlate strongly wi... read less 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 S. Zhao, J. Xue, C. Lan, L. Sun, Y. Wang, and S. Yan, “Influence of high pressure on the threshold displacement energies in silicon carbide: A Car–Parrinello molecular dynamics approach,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2012. link Times cited: 10 D. Li and Z. Wang, “TENSILE BEHAVIOR OF AMORPHOUS LAYER COATED SILICON CARBIDE NANOWIRES: AN ATOMIC SIMULATION,” Modern Physics Letters B. 2011. link Times cited: 1 Abstract: The tensile behavior of amorphous layer coated SiC nanowires… read more Abstract: The tensile behavior of amorphous layer coated SiC nanowires was investigated using molecular dynamics with Tersoff potential at room temperature. Simulation results show that the amorphous layer coating leads to the decrease of the critical stress and Young's modulus, but does not affect the fracture mode of nanowires with large diameter and thin coating layer. The decrease of critical stress and Young's modulus can be attributed to the weakening of the Si–C bonds in the amorphous coating layers. read less E. Lampin, C. Priester, C. Krzeminski, and L. Magaud, “Graphene buffer layer on Si-terminated SiC studied with an empirical interatomic potential,” Journal of Applied Physics. 2010. link Times cited: 23 Abstract: The atomistic structure of the graphenebuffer layer on Si-te… read more Abstract: The atomistic structure of the graphenebuffer layer on Si-terminated SiC is investigated using a modified version of the environment-dependent interatomic potential. The determination of the equilibrium state by the conjuguate gradients method suffers from a complex multiple-minima energy surface. The initial configuration is therefore modified to set the system in specific valleys of the energy surface. The solution of minimal energy forms a hexagonal pattern composed of stuck regions separated by unbonded rods that release the misfit with the SiC surface. The structure presents the experimental symmetries and a global agreement with an ab initio calculation. It is therefore expected that the interatomic potential could be used in classical molecular dynamics calculations to study the graphene growth. read less Z. Wang, J. Li, F. Gao, and W. J. Weber, “Tensile and compressive mechanical behavior of twinned silicon carbide nanowires,” Acta Materialia. 2010. link Times cited: 39 H. Pan and X. Si, “Molecular dynamics simulations of diameter dependence tensile behavior of silicon carbide nanotubes,” Physica B-condensed Matter. 2009. link Times cited: 28 D. Farrell, N. Bernstein, and W. K. Liu, “Thermal effects in 10 keV Si PKA cascades in 3C-SiC,” Journal of Nuclear Materials. 2009. link Times cited: 41 Z. Wang, X. Zu, F. Gao, and W. J. Weber, “Nanomechanical behavior of single crystalline SiC nanotubes revealed by molecular dynamics simulations,” Journal of Applied Physics. 2008. link Times cited: 7 Abstract: Molecular dynamics simulations with Tersoff potentials were … read more Abstract: Molecular dynamics simulations with Tersoff potentials were used to study the response of single crystalline SiC nanotubes under tensile, compressive, torsional, combined tension-torsional, and combined compression-torsional strains. The simulation results reveal that the nanotubes deform through bond-stretching and breaking and exhibit brittle properties under uniaxial tensile strain, except for the thinnest nanotube at high temperatures, which fails in a ductile manner. Under uniaxial compressive strain, the SiC nanotubes buckle with two modes, i.e., shell buckling and column buckling, depending on the length of the nanotubes. Under torsional strain, the nanotubes buckle either collapse in the middle region into a dumbbell-like structure for thinner wall thicknesses or fail by bond breakage for the largest wall thickness. Both the tensile failure stress and buckling stress decrease under combined tension-torsional and combined compression-torsional strain, and they decrease with increasing torsional rat... read less Z. Wang, D. Cheng, Z. Li, and X. Zu, “Simulation on the effects of torsion strain on the mechanical properties of SiC nanowires under tensile and compressive loading,” European Physical Journal-applied Physics. 2008. link Times cited: 3 Abstract: Molecular dynamics simulations with Tersoff potentials were … read more Abstract: Molecular dynamics simulations with Tersoff potentials were used to study the tensile and compressive mechanical behavior of SiC nanowires with torsion strain. The simulation results show that small torsion strain does not affect the mechanical behavior of SiC nanowires. However, large torsion strain induces the decrease of the critical stress. With large torsion strain, the collapse occurs in the nanowires before tensile failure and compressive buckling, and deformation zone occurs in the collapsed part. read less Z. Wang, X. Zu, F. Gao, and W. J. Weber, “Atomistic simulations of the mechanical properties of silicon carbide nanowires,” Physical Review B. 2008. link Times cited: 69 Abstract: Molecular dynamics methods using the Tersoff bond-order pote… read more Abstract: Molecular dynamics methods using the Tersoff bond-order potential are performed to study the nanomechanical behavior of [111]-oriented β-SiC nanowires under tension, compression, torsion, combined tension-torsion and combined compression-torsion. Under axial tensile strain, the bonds of the nanowires are just stretched before the failure of nanowires by bond breakage. The failure behavior is found to depend on size and temperatures. Under axial compressive strain, the collapse of the SiC nanowires by yielding or column buckling mode depends on the length and diameters of the nanowires, and the latter is consistent with the analysis of equivalent continuum structures using Euler buckling theory. The nanowires collapse through a phase transformation from crystal to amorphous structure in several atomic layers under torsion strain. Under combined loading the failure and buckling modes are not affected by the torsion with a small torsion rate, but the critical stress decreases with increasing the torsion rate. Torsion buckling occurs before the failure and buckling with a big torsion rate. Plastic deformation appears in the buckling zone with further increasing the combined loading. read less M. Dombsky et al., “Release of Al from SiC targets used for radioactive ion beam production,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2007. link Times cited: 4 I. Bae, M. Ishimaru, and Y. Hirotsu, “Structural changes of SiC under electron-beam irradiation: Temperature dependence,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2006. link Times cited: 9 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 G. Lucas and L. Pizzagalli, “Ab Initio Investigations of Threshold Displacement Energies and Stability of Associated Defects in Cubic Silicon Carbide,” Solid State Phenomena. 2005. link Times cited: 0 Abstract: Using first principles molecular dynamics simulations, we ha… read more Abstract: Using first principles molecular dynamics simulations, we have recently determined the threshold displacement energies and the associated created defects in cubic silicon carbide. Contrary to previous studies using classical molecular dynamics, we found values close to the experimental consensus, and also created defects in good agreement with recent works on interstitials stability in silicon carbide. We have also investigated the stability of several Frenkel pairs, using transition state theory and constrained path calculations. read less A. Soum-Glaude, L. Thomas, É. Tomasella, J. Badie, and R. Berjoan, “Selective effect of ion/surface interaction in low frequency PACVD of SiC:H films: Part A. Gas phase considerations,” Surface & Coatings Technology. 2005. link Times cited: 14 W. J. Weber, F. Gao, R. Devanathan, and W. Jiang, “The efficiency of damage production in silicon carbide,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2004. link Times cited: 30 M. Ishimaru, I. Bae, and Y. Hirotsu, “Electron-beam-induced amorphization in SiC,” Physical Review B. 2003. link Times cited: 52 Abstract: We performed electron irradiation into silicon carbide (SiC)… read more Abstract: We performed electron irradiation into silicon carbide (SiC) using a transmission electron microscope equipped with a field-emission gun. It was found that a crystalline-to-amorphous phase transformation takes place with 200-keV electrons at room temperature. The incident electron energies are much larger than the threshold displacement energy of carbon atoms, while it is almost the same as or smaller than that of silicon atoms. An amorphized area undergoes a transformation from amorphous SiC to amorphous silicon because of the exclusive displacements of carbon atoms rather than silicon atoms by the low incident electron energy of $l300\mathrm{keV}.$ We also discuss amorphization mechanisms in electron-irradiated SiC within the context of our results as well as previous observations. read less W. J. Weber, W. Jiang, Y. Zhang, and A. Hallén, “Damage evolution and recovery in 4H and 6H silicon carbide irradiated with aluminum ions,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2002. link Times cited: 6 W. Jiang, W. J. Weber, S. Thevuthasan, and V. Shutthanandan, “Deuterium channeling study of disorder in Al22+-implanted 6H-SiC,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2002. link Times cited: 5 Z. Zolnai et al., “Investigation of ion implantation-induced damage in the carbon and silicon sublattices of 6H-SiC,” Diamond and Related Materials. 2002. link Times cited: 10 M. Posselt, V. Belko, and E. Chagarov, “Influence of polytypism on elementary processes of ion-beam-induced defect production in SiC,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2001. link Times cited: 4 F. Gao, E. Bylaska, W. J. Weber, and L. Corrales, “Native defect properties in β-SiC: Ab initio and empirical potential calculations,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2001. link Times cited: 44 W. Jiang, W. J. Weber, and S. Thevuthasan, “Ion Implantation and Thermal Annealing in Silicon Carbide and Gallium Nitride,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2001. link Times cited: 7 W. J. Weber, W. Jiang, and S. Thevuthasan, “Accumulation, dynamic annealing and thermal recovery of ion-beam-induced disorder in silicon carbide,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2001. link Times cited: 49 W. Jiang, W. J. Weber, S. Thevuthasan, and V. Shutthanandan, “Accumulation and Recovery of Disorder on Silicon and Carbon Sublattices in Ion-Irradiated 6H-SiC,” Journal of Nuclear Materials. 2001. link Times cited: 43 L. Malerba and J. Perlado, “Molecular dynamics simulation of irradiation-induced amorphization of cubic silicon carbide,” Journal of Nuclear Materials. 2001. link Times cited: 45 L. Malerba, J. Perlado, A. Sánchez-Rubio, I. Pastor, L. Colombo, and T. D. Rubia, “Molecular dynamics simulation of defect production in irradiated β-SiC,” Journal of Nuclear Materials. 2000. link Times cited: 13 W. J. Weber, W. Jiang, and S. Thevuthasan, “Defect annealing kinetics in irradiated 6H–SiC,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2000. link Times cited: 29 B. Park, W. J. Weber, and L. Corrales, “Molecular dynamics study of the threshold displacement energy in MgO,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2000. link Times cited: 29 R. Devanathan and W. J. Weber, “Displacement energy surface in 3C and 6H SiC,” Journal of Nuclear Materials. 2000. link Times cited: 190 W. Jiang, S. Thevuthasan, W. J. Weber, and R. Grötzschel, “Deuterium channeling analysis for He+-implanted 6H–SiC,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2000. link Times cited: 19 W. Jiang, W. J. Weber, S. Thevuthasan, and D. Mccready, “DISPLACEMENT ENERGY MEASUREMENTS FOR ION-IRRADIATED 6H-SIC,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 1999. link Times cited: 26 W. Jiang, W. J. Weber, S. Thevuthasan, and D. Mccready, “Damage accumulation and annealing in 6H–SiC irradiated with Si+,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 1998. link Times cited: 43 U. Saha and K. Devan, “The computation of displacement damage cross sections of silicon, carbon and silicon carbide for high energy applications,” Materials Today: Proceedings. 2018. link Times cited: 1 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 L. Sang, “Affect of the graphene layers on the melting temperature of silicon by molecular dynamics simulations,” Computational Materials Science. 2016. link Times cited: 8 S. Goel, X. Luo, A. Agrawal, and R. Reuben, “Diamond machining of silicon: A review of advances in molecular dynamics simulation,” International Journal of Machine Tools & Manufacture. 2015. link Times cited: 314 X. Yuan and L. Hobbs, “Influence of Interatomic Potentials in MD Investigation of Ordering in a -SiC,” MRS Proceedings. 2000. link Times cited: 4 Abstract: Molecular dynamics (MD) simulations of a -SiC using several … read more Abstract: Molecular dynamics (MD) simulations of a -SiC using several Tersoff potentials have been performed and their influences on structure ordering were studied. It was found that using different potential cutoffs leads to remarkably different structures. An abrupt cutoff at 2.5 A greatly increases the chemical ordering of a -SiC by disfavoring the formation of Si-Si bonds. In addition, annealing of SiC cascades embedded in β-SiC was simulated, and the final structures were compared. Again, much stronger topological and chemical ordering was observed in the structure modeled with the 2.5 A potential cutoff. read less R. Devanathan, F. Gao, and W. J. Weber, “Computer Simulation of Energy Dependence of Primary Damage States in SiC,” MRS Proceedings. 2000. link Times cited: 0 J. Perlado, L. Malerba, A. Sánchez-Rubio, and T. D. Rubia, “Analysis of displacement cascades and threshold displacement energies in β-sic,” Journal of Nuclear Materials. 2000. link Times cited: 48 R. Scholz and H. Pasic, “Light Ion Irradiation Creep of SCS-6 Silicon Carbide Fibers in the Temperature Range 450 – 1100°C,” MRS Proceedings. 1998. link Times cited: 0 W. J. Weber, W. Jiang, S. Thevuthasan, and D. E. Mecready, “Accumulation and Recovery of Irradiation Effects in Silicon Carbide,” MRS Proceedings. 1998. link Times cited: 9 Abstract: Single crystals of 6H-SiC have been irradiated with a variet… read more Abstract: Single crystals of 6H-SiC have been irradiated with a variety of ions over a wide range of fluences and temperatures. The temperature and dose dependence of damage accumulation has been investigated using in-situ Rutherford Backscattering Spectrometry in channeling geometry. At low temperatures, the accumulation of structural disorder exhibits a sigmoidal dependence on dose. At room temperature and higher, simultaneous recovery processes during irradiation significantly reduce the damage accumulation rates by up to a factor of five. Isochronal and isothermal annealing studies have been used to study the damage recovery behavior. For low defect concentrations introduced by 550 keV Si + irradiation at 160 K, complete recovery is observed at 300 K. However, defects introduced by He + irradiation on the Si sublattice are more difficult to anneal at room temperature, which suggests trapping of the implanted helium may inhibit defect recombination. Below room temperature, the thermal recovery of defects on the Si sublattice has an activation energy on the order of 0.3 ± 0.1 eV. Defect recovery above 570 K has an activation energy on the order of 1.5 ± 0.3 eV. read less J. Perlado, L. Malerba, and T. D. Rubia, “Molecular Dynamics Simulation of Neutron Damage in β-SIC,” MRS Proceedings. 1998. link Times cited: 6 Abstract: Molecular Dynamics (MD) simulations of neutron damage in β-S… read more Abstract: Molecular Dynamics (MD) simulations of neutron damage in β-SiC have been performed using a modified version of the Tersoff potential. The Threshold Displacement Energy (TDE) for Si and C atoms at 300 K has been determined along directions [001], [110], [111] and [ 1 1 1 ]. The existence of recombination barriers, which allow the formation of metastable, temperature-sensitive defects even below the threshold, has been observed. Displacement cascades produced by both C- and Si-recoils of energies spanning from 0.5 keV up to, respectively, 5 keV and 8 keV have also been simulated at 300 K and 1300 K. Their analysis, together with the analysis of damage accumulation (∼3.4×10 -3 DPA) at 1300 K, reveals that the two sub-lattices exhibit opposite responses to irradiation: whereas only a little damage is produced on the “ductile” Si sub-lattice, many point-defects accumulate on the much more “fragile” C sub-lattice. A preliminary study of the nature and clustering tendency of these defects is performed. The possibility of disorder-induced amorphization is considered and the preliminary result is that no amorphization takes place at the dose and temperature simulated. read less Y. Huang, Y. Zhou, J. Li, and F. Zhu, “Understanding the role of surface mechanical properties in SiC surface machining,” Materials Science in Semiconductor Processing. 2023. link Times cited: 0 E. M. Y. Lee, A. Yu, J. D. de Pablo, and G. Galli, “Stability and molecular pathways to the formation of spin defects in silicon carbide,” Nature Communications. 2021. link Times cited: 9 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 D. Nikoli and B. Matovi, “Radiation Induced Effects in CMCs for Advanced Nuclear Energy Systems,” Encyclopedia of Materials: Composites. 2021. link Times cited: 1 J. M. Ortiz-Roldán, F. Montero-Chacón, E. Garcia-Perez, S. Calero, A. R. Ruiz-Salvador, and S. Hamad, “Thermostructural Characterization of Silicon Carbide Nanocomposite Materials via Molecular Dynamics Simulations,” Advanced Composite Materials. 2021. link Times cited: 1 Abstract: In this paper, we investigate the thermostructural propertie… read more Abstract: In this paper, we investigate the thermostructural properties of a type of silicon-based nanomaterials, which we refer to as SiC@Si nanocomposites, formed by SiC crystalline nanoparticles (with the cubic phase), embedded within an amorphous Si matrix. We have followed an in silico approach to characterize the mechanical and thermal behaviour of these materials, by calculating the elastic constants, uniaxial stress-strain curves, coefficients of thermal expansion, and specific heats, at different temperatures, using interatomic potential calculations. The results obtained from our simulations suggest that this type of material presents enhanced thermal resistance features, making it suitable to be used in devices subjected to big temperature changes, such as heat sinks in micro and nanoelectronics, solar energy harvesters at high temperatures, power electronics, or in other applications in which good thermomechanical properties are required. read less J. Wu et al., “MD simulation study on defect evolution and doping efficiency of p-type doping of 3C-SiC by Al ion implantation with subsequent annealing,” Journal of Materials Chemistry C. 2021. link Times cited: 16 Abstract: We use molecular dynamics (MD) simulation with numerical cha… read more Abstract: We use molecular dynamics (MD) simulation with numerical characterisation and statistical analysis to study the mechanisms of damage evolution and p-type doping efficiency by aluminum (Al) ion implantation into 3C silicon carbide (SiC) with subsequent annealing. By incorporating the electronic stopping power for implantation, a more accurate description of the atomic-scale mechanisms of damage evolution and distribution in SiC can be obtained. The simulation results show a novel observation that the recrystallization process occurs in the region below the subsurface layer, and develops from amorphous–crystalline interface to the damage center region, which is a new insight into previously published studies. During surface recrystallization, significant compressive stress concentration occurs, and more structural phase transition atoms and dislocations formed at the damage-rich-crystalline interface. Another point of interest is that for low-dose implantation, more implantation-induced defects hamper the doping efficiency. Correspondingly, the correlation between lattice damage and doping efficiency becomes weaker as the implant dose increases under the same annealing conditions. Our simulation also predicts that annealing after high temperature (HT) implantation is more likely to lead to the formation of carbon vacancies (VC). read less G. Bonny, L. Buongiorno, A. Bakaev, and N. Castin, “Models and regressions to describe primary damage in silicon carbide,” Scientific Reports. 2020. link Times cited: 2 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 Y. Lysogorskiy, T. Hammerschmidt, J. Janssen, J. Neugebauer, and R. Drautz, “Transferability of interatomic potentials for molybdenum and silicon,” Modelling and Simulation in Materials Science and Engineering. 2019. link Times cited: 14 Abstract: Interatomic potentials are widely used in computational mate… read more Abstract: Interatomic potentials are widely used in computational materials science, in particular for simulations that are too computationally expensive for density functional theory (DFT). Most interatomic potentials have a limited application range and often there is very limited information available regarding their performance for specific simulations. We carried out high-throughput calculations for molybdenum and silicon with DFT and a number of interatomic potentials. We compare the DFT reference calculations and experimental data to the predictions of the interatomic potentials. We focus on a large number of basic materials properties, including the cohesive energy, atomic volume, elastic coefficients, vibrational properties, thermodynamic properties, surface energies and vacancy formation energies, which enables a detailed discussion of the performance of the different potentials. We further analyze correlations between properties as obtained from DFT calculations and how interatomic potentials reproduce these correlations, and suggest a general measure for quantifying the accuracy and transferability of an interatomic potential. From our analysis we do not establish a clearcut ranking of the potentials as each potential has its strengths and weaknesses. It is therefore essential to assess the properties of a potential carefully before application of the potential in a specific simulation. The data presented here will be useful for selecting a potential for simulations of Mo or Si. read less X. Song and L. Niu, “Effect of uniaxial stress on the threshold displacement energy of silicon carbide,” Journal of Applied Physics. 2018. link Times cited: 2 Abstract: Silicon Carbide (SiC) is a very promising nuclear material. … read more Abstract: Silicon Carbide (SiC) is a very promising nuclear material. Understanding the effect of stress field on the irradiation damage behavior of SiC is crucial for the actual service. Numerous experiment and simulation studies have revealed the fundamental irradiation damage mechanism in non-stress SiC. We can learn from the previous simulation studies that though several limits and inaccuracies in calculating the threshold displacement energy(Ed) have been reported, molecular dynamics (MD) methods are still considered valid in general. In this work, we calculate the Eds of both the elements in SiC along 5 primary crystallographic directions under 13 kinds of uniaxial stress fields using the MD method. The Eds obtained under the non-stress condition are consistent with previous research works. The rules of Eds changing with the deformation are discussed in detail, and the corresponding displacement process and displacement configurations are also analyzed. In general, Eds decrease with the increase in deformation whether it is stretching or compressing. Under relatively high stress field, the reduction of Ed is significant, and the anisotropy of Ed also greatly reduces. A transition of preferred displacement configuration from octahedral interstitial to tetrahedral interstitial is reported and discussed.Silicon Carbide (SiC) is a very promising nuclear material. Understanding the effect of stress field on the irradiation damage behavior of SiC is crucial for the actual service. Numerous experiment and simulation studies have revealed the fundamental irradiation damage mechanism in non-stress SiC. We can learn from the previous simulation studies that though several limits and inaccuracies in calculating the threshold displacement energy(Ed) have been reported, molecular dynamics (MD) methods are still considered valid in general. In this work, we calculate the Eds of both the elements in SiC along 5 primary crystallographic directions under 13 kinds of uniaxial stress fields using the MD method. The Eds obtained under the non-stress condition are consistent with previous research works. The rules of Eds changing with the deformation are discussed in detail, and the corresponding displacement process and displacement configurations are also analyzed. In general, Eds decrease with the increase in deformati... read less B. Cowen, M. El-Genk, K. Hattar, and S. Briggs, “A study of irradiation effects in TiO2 using molecular dynamics simulation and complementary in situ transmission electron microscopy,” Journal of Applied Physics. 2018. link Times cited: 2 Abstract: Understanding radiation damage in crystalline systems at the… read more Abstract: Understanding radiation damage in crystalline systems at the atomic scale is essential for the development of multi-scale predictive models for advancing nuclear science and engineering applications. State-of-the-art techniques used for investigating irradiation effects include molecular dynamics (MD) simulations, which can provide attosecond resolution of damage cascades over picosecond time scales, and in situ transmission electron microscopy (TEM), which can provide millisecond resolution in real-time. In this work, MD simulations and in situ TEM ion beam irradiation of crystalline TiO2 with 46 keV Ti1− ions are performed and results are compared. The MD results show that the ratio of the titanium to oxygen defects evolves during the radiation cascade. The vacancies are produced mostly in the core, while self-interstitials are concentrated at the periphery of the cascade. Cluster analysis of the MD results confirms the formation of a void (or a cluster of vacancies) that contains as much as ≈10 000 vacancies in the ballistic phase, compared to <1000 after annealing. The radial distribution functions and the simulated selected area electron diffraction patterns at the peak of the ballistic phase confirm the existence of a short-range order and medium-range order throughout the simulation. However, the long-range order reemerges after annealing of the cascade event in agreement with the in situ TEM ion beam irradiation experiments. The MD simulations and the experiments show no indication of amorphization.Understanding radiation damage in crystalline systems at the atomic scale is essential for the development of multi-scale predictive models for advancing nuclear science and engineering applications. State-of-the-art techniques used for investigating irradiation effects include molecular dynamics (MD) simulations, which can provide attosecond resolution of damage cascades over picosecond time scales, and in situ transmission electron microscopy (TEM), which can provide millisecond resolution in real-time. In this work, MD simulations and in situ TEM ion beam irradiation of crystalline TiO2 with 46 keV Ti1− ions are performed and results are compared. The MD results show that the ratio of the titanium to oxygen defects evolves during the radiation cascade. The vacancies are produced mostly in the core, while self-interstitials are concentrated at the periphery of the cascade. Cluster analysis of the MD results confirms the formation of a void (or a cluster of vacancies) that contains as much as ≈10 000 vac... read less W. Li, X. Yao, and X. Zhang, “Planar impacts on nanocrystalline SiC: a comparison of different potentials,” Journal of Materials Science. 2018. link Times cited: 14 X. Qu and Q. Deng, “Damage and recovery induced by a high energy e-beam in a silicon nanofilm,” RSC Advances. 2017. link Times cited: 10 Abstract: Herein, electron beam-induced damage and recovery of a silic… read more Abstract: Herein, electron beam-induced damage and recovery of a silicon thin film was investigated in situ via transmission electron microscopy (TEM). Via only controlling the electron beam flux, the damage and recovery processes could be controlled under electron beam irradiation at ambient temperature with an energy of 200 keV. Above the threshold value of the flux, the crystalline phase was transformed into an amorphous state, even formed a hole. The damage process became more pronounced with the increasing electron flux. Under this threshold value, the reverse process, including hole recovery and recrystallization, can be achieved. The effects of flux and the mechanisms regarding these phenomena have been proposed. This study can provide insights into the shaping of materials and control of their structure through high energy beam engineering. 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 P. Käshammer and T. Sinno, “A mechanistic study of impurity segregation at silicon grain boundaries,” Journal of Applied Physics. 2015. link Times cited: 28 Abstract: The segregation behavior of carbon and oxygen atoms at vario… read more Abstract: The segregation behavior of carbon and oxygen atoms at various silicon grain boundaries was studied using a combination of atomistic simulation and analytical modeling. First, quasi-lattice Grand Canonical Monte Carlo simulations were used to compute segregation isotherms as a function of grain boundary type, impurity atom loading level, and temperature. Next, the atomistic results were employed to regress different analytical segregation models and extract thermodynamic and structural properties. The multilayer Brunauer–Emmett–Teller (BET) isotherm was found to quantitatively capture all the simulation conditions probed in this work, while simpler, single layer models such as the Langmuir-McLean model did not. Some of the BET parameters, namely, the binding free energy of the first adsorption layer and the impurity holding capacity of each layer, were tested for correlation with various measures of grain boundary structure and/or mechanical properties. It was found that certain measures of the atomistic stress distribution correlate strongly with the first-layer binding free energy for substitutional carbon atoms, while common grain boundary identifiers such as sigma value and energy density are not useful in this regard. Preliminary analysis of the more complex case of interstitial oxygen segregation showed that similar measures based on atomistic stress also may be useful here, but more systematic correlative studies are needed to develop a comprehensive picture. read less D. Huang, F. Gao, and D. Cardimona, “Multi-timescale microscopic theory for radiation degradation of electronic and optoelectronic devices,” arXiv: Materials Science. 2014. link Times cited: 2 Abstract: A multi-timescale hybrid model is proposed to study microsco… read more Abstract: A multi-timescale hybrid model is proposed to study microscopically the degraded performance of electronic devices, covering three individual stages of radiation effects studies, including ultrafast displacement cascade, intermediate defect stabilization and cluster formation, as well as slow defect reaction and migration. Realistic interatomic potentials are employed in molecular-dynamics calculations for the first two stages up to 100\,ns as well as for the system composed of layers with thickness of hundreds times of lattice constant. These quasi-steady-state results for individual layers are input into a rate-diffusion theory as initial conditions to calculate the steady-state distribution of point defects in a mesoscopic-scale layered-structure system, including planar biased dislocation loops and spherical neutral voids, on a much longer time scale. Assisted by the density-functional theory for specifying electronic properties of point defects, the resulting spatial distributions of these defects and clusters are taken into account in studying the degradation of electronic and optoelectronic devices, e.g., carrier momentum-relaxation time, defect-mediated non-radiative recombination, defected-assisted tunneling of electrons and defect or charged-defect Raman scattering as well. Such theoretical studies are expected to be crucial in fully understanding the physical mechanism for identifying defect species, performance degradations in field-effect transistors, photodetectors, light-emitting diodes and solar cells, and in the development of effective mitigation methods during their microscopic structure design stages. read less S. Goel, “The current understanding on the diamond machining of silicon carbide,” Journal of Physics D: Applied Physics. 2014. link Times cited: 139 Abstract: The Glenn Research Centre of NASA, USA (www.grc.nasa.gov/WWW… read more Abstract: The Glenn Research Centre of NASA, USA (www.grc.nasa.gov/WWW/SiC/, silicon carbide electronics) is in pursuit of realizing bulk manufacturing of silicon carbide (SiC), specifically by mechanical means. Single point diamond turning (SPDT) technology which employs diamond (the hardest naturally-occurring material realized to date) as a cutting tool to cut a workpiece is a highly productive manufacturing process. However, machining SiC using SPDT is a complex process and, while several experimental and analytical studies presented to date aid in the understanding of several critical processes of machining SiC, the current knowledge on the ductile behaviour of SiC is still sparse. This is due to a number of simultaneously occurring physical phenomena that may take place on multiple length and time scales. For example, nucleation of dislocation can take place at small inclusions that are of a few atoms in size and once nucleated, the interaction of these nucleations can manifest stresses on the micrometre length scales. The understanding of how these stresses manifest during fracture in the brittle range, or dislocations/phase transformations in the ductile range, is crucial to understanding the brittle–ductile transition in SiC. Furthermore, there is a need to incorporate an appropriate simulation-based approach in the manufacturing research on SiC, owing primarily to the number of uncertainties in the current experimental research that includes wear of the cutting tool, poor controllability of the nano-regime machining scale (effective thickness of cut), and coolant effects (interfacial phenomena between the tool, workpiece/chip and coolant), etc. In this review, these two problems are combined together to posit an improved understanding on the current theoretical knowledge on the SPDT of SiC obtained from molecular dynamics simulation. read less C. Zhang, F. Mao, and F.-S. Zhang, “Electron–ion coupling effects on radiation damage in cubic silicon carbide,” Journal of Physics: Condensed Matter. 2013. link Times cited: 13 Abstract: A two-temperature model has been used to investigate the eff… read more Abstract: A two-temperature model has been used to investigate the effects of electron–ion coupling on defect formation and evolution in irradiated cubic silicon carbide. By simulating 10 keV displacement cascades under identical primary knock-on atom conditions, we find that the final displacement and the kinetic energy of the primary knock-on atom decrease rapidly with increasing electron–ion coupling strength. Moreover, by analyzing the number of peak defects, atomic and electronic temperatures, it is found that a higher number of peak defects is created for intermediate coupling strength due to the electronic temperature making a contribution to the disorder. Strong electron–ion coupling rapidly removes energy from the cascade, thus the number of peak defects is lower. Meanwhile, there is a non-monotonic trend in the relationship between the coupling strength and the time at which the temperature of atoms reaches the minimum. Furthermore, we discuss the mechanisms involved. read less F. Zirkelbach, B. Stritzker, K. Nordlund, J. Lindner, W. Schmidt, and E. Rauls, “Defects in carbon implanted silicon calculated by classical potentials and first-principles methods,” Physical Review B. 2010. link Times cited: 7 Abstract: A comparative theoretical investigation of carbon interstiti… read more Abstract: A comparative theoretical investigation of carbon interstitials in silicon is presented. Calculations using classical potentials are compared to first-principles density-functional theory calculations of the geometries, formation, and activation energies of the carbon dumbbell interstitial, showing the importance of a quantummechanical description of this system. In contrast to previous studies, the present first-principles calculations of the interstitial carbon migration path yield an activation energy that excellently matches the experiment. The bond-centered interstitial configuration shows a net magnetization of two electrons, illustrating the need for spin-polarized calculations. read less Z. Li, S. Wang, Z. Wang, X. Zu, F. Gao, and W. J. Weber, “Mechanical behavior of twinned SiC nanowires under combined tension-torsion and compression-torsion strain,” Journal of Applied Physics. 2010. link Times cited: 12 Abstract: The mechanical behavior of twinned silicon carbide (SiC) nan… read more Abstract: The mechanical behavior of twinned silicon carbide (SiC) nanowires under combined tension-torsion and compression-torsion is investigated using molecular dynamics simulations with an empirical potential. The simulation results show that both the tensile failure stress and buckling stress decrease under combined tension-torsional and combined compression-torsional strain, and they decrease with increasing torsional rate under combined loading. The torsion rate has no effect on the elastic properties of the twinned SiC nanowires. The collapse of the twinned nanowires takes place in a twin stacking fault of the nanowires. read less G. Lucas, M. Bertolus, and L. Pizzagalli, “An environment-dependent interatomic potential for silicon carbide: calculation of bulk properties, high-pressure phases, point and extended defects, and amorphous structures,” Journal of Physics: Condensed Matter. 2010. link Times cited: 41 Abstract: An interatomic potential has been developed to describe inte… read more Abstract: An interatomic potential has been developed to describe interactions in silicon, carbon and silicon carbide, based on the environment-dependent interatomic potential (EDIP) (Bazant et al 1997 Phys. Rev. B 56 8542). The functional form of the original EDIP has been generalized and two sets of parameters have been proposed. Tests with these two potentials have been performed for many properties of SiC, including bulk properties, high-pressure phases, point and extended defects, and amorphous structures. One parameter set allows us to keep the original EDIP formulation for silicon, and is shown to be well suited for modelling irradiation-induced effects in silicon carbide, with a very good description of point defects and of the disordered phase. The other set, including a new parametrization for silicon, has been shown to be efficient for modelling point and extended defects, as well as high-pressure phases. read less Z. Wang, F. Gao, J. Li, X. Zu, and W. J. Weber, “Stone–Wales defects created by low energy recoils in single-walled silicon carbide nanotubes,” Journal of Applied Physics. 2009. link Times cited: 18 Abstract: The defect creation at low energy events was studied using d… read more Abstract: The defect creation at low energy events was studied using density functional theory molecular dynamics simulations in silicon carbide nanotubes, and the displacement threshold energies determined exhibit a dependence on sizes, which decrease with decreasing diameter of the nanotubes. The Stone-Wales (SW) defect, which is a common defect configurations induced through irradiation in nanotubes, has also been investigated, and the formation energies of the SW defects increase with increasing diameter of the nanotubes. The mean threshold energies were found to be 23 and 18 eV for Si and C in armchair (5,5) nanotubes. (C) 2009 American Institute of Physics. [doi: 10.1063/1.3238307] read less N. Park et al., “Radiation damage in nano-crystalline tungsten: A molecular dynamics simulation,” Metals and Materials International. 2009. link Times cited: 24 H. Xiao, F. Gao, X. Zu, and W. J. Weber, “Threshold displacement energy in GaN: Ab initio molecular dynamics study,” Journal of Applied Physics. 2009. link Times cited: 88 Abstract: Large-scale ab initio molecular dynamics method has been use… read more Abstract: Large-scale ab initio molecular dynamics method has been used to determine the threshold displacement energies Ed along five specific directions and to determine the defect configurations created during low energy events. The Ed shows a significant dependence on direction. The minimum Ed is determined to be 39 eV along the ⟨1¯010⟩ direction for a gallium atom and 17.0 eV along the ⟨1¯010⟩ direction for a nitrogen atom, which are in reasonable agreement with the experimental measurements. The average Ed values determined are 73.2 and 32.4 eV for gallium and nitrogen atoms, respectively. The N defects created at low energy events along different crystallographic directions have a similar configuration (a N–N dumbbell configuration), but various configurations for Ga defects are formed in GaN. read less J. Lefévre, J. Costantini, S. Esnouf, and G. Petite, “Silicon threshold displacement energy determined by photoluminescence in electron-irradiated cubic silicon carbide,” Journal of Applied Physics. 2009. link Times cited: 31 Abstract: In view of the potential use of silicon carbide (SiC) in the… read more Abstract: In view of the potential use of silicon carbide (SiC) in the nuclear industry, it is of major interest to understand point defect formation in this material. This work is a contribution to the determination of the silicon threshold displacement energy in the cubic polytype of SiC using electron irradiations with increasing energies from 275 to 680 keV. The photoluminescence signal of the silicon vacancy was related to the number of displacements per atom in the silicon sublattice. This quantity was calculated taking into account the energy loss and angular dispersion of electrons in the target. A best fit of experimental data was obtained for a displacement cross section using a threshold displacement energy of 25 eV along the [100] lattice direction. We checked the relevance of this result by comparing the experimental concentration of silicon single vacancies measured by electron paramagnetic resonance spectroscopy with the theoretical number of displaced silicon atoms. read less Z. Wang, X. Zu, Z. Li, and F. Gao, “Amorphous layer coating induced brittle to ductile transition in single crystalline SiC nanowires: an atomistic simulation,” Journal of Physics D: Applied Physics. 2008. link Times cited: 14 Abstract: Molecular dynamics simulations with Tersoff potentials were … read more Abstract: Molecular dynamics simulations with Tersoff potentials were used to study the response of SiC nanowires with and without amorphous coating to a tensile strain along the axial direction. The uncoated nanowires show brittle properties and fail through bond breaking. Although the amorphous coating leads to a decrease in the Young's modulus of nanowires, yet it also leads to the appearance of plastic deformation under axial strain. These results provide an effective way to modify the brittle properties of some other semiconductor nanowires. read less F. Ribeiro, É. Castelier, M. Bertolus, and M. Defranceschi, “Molecular Dynamics as a tool to interpret macroscopic amorphization-induced swelling in silicon carbide,” The European Physical Journal B - Condensed Matter and Complex Systems. 2006. link Times cited: 5 N. Juslin et al., “Analytical interatomic potential for modeling nonequilibrium processes in the W–C–H system,” Journal of Applied Physics. 2005. link Times cited: 264 Abstract: A reactive interatomic potential based on an analytical bond… read more Abstract: A reactive interatomic potential based on an analytical bond-order scheme is developed for the ternary system W–C–H. The model combines Brenner’s hydrocarbon potential with parameter sets for W–W, W–C, and W–H interactions and is adjusted to materials properties of reference structures with different local atomic coordinations including tungsten carbide, W–H molecules, as well as H dissolved in bulk W. The potential has been tested in various scenarios, such as surface, defect, and melting properties, none of which were considered in the fitting. The intended area of application is simulations of hydrogen and hydrocarbon interactions with tungsten, which have a crucial role in fusion reactor plasma-wall interactions. Furthermore, this study shows that the angular-dependent bond-order scheme can be extended to second nearest-neighbor interactions, which are relevant in body-centered-cubic metals. Moreover, it provides a possibly general route for modeling metal carbides. © 2005 American Institute of Physics. DOI: 10.1063/1.2149492 read less G. Lucas and L. Pizzagalli, “Comparison of threshold displacement energies in β-SiC determined by classical potentials and ab initio calculations,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2005. link Times cited: 49 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 R. Devanathan, W. J. Weber, and F. Gao, “Atomic scale simulation of defect production in irradiated 3C-SiC,” Journal of Applied Physics. 2001. link Times cited: 207 Abstract: Molecular dynamics simulations using a modified Tersoff pote… read more Abstract: Molecular dynamics simulations using a modified Tersoff potential have been used to study the primary damage state and statistics of defect production in displacement cascades in 3C-SiC. Recoils with energies from 0.25 to 50 keV have been simulated at 300 K. The results indicate that: (1) the displacement threshold energy surface is highly anisotropic; (2) the dominant surviving defects are C interstitials and vacancies; (3) the defect production efficiency decreases with increasing recoil energy; (4) defect clusters are much smaller and more sparse compared to those reported in metals; and (5) a small fraction of the surviving defects are antisite defects. read less 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_578912636995_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_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000
DOI	10.25950/ab249ae7 https://doi.org/10.25950/ab249ae7 https://commons.datacite.org/doi.org/10.25950/ab249ae7
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	tersoff
Simulator Potential	tersoff/zbl
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 1.34531e-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
F The model is C^0 continuous. This means that the model has continuous energy, but a discontinuous 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
F Memory leak detected.	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: C

Species: Si

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: C

Species: Si

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: Si

Species: C

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	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	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	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	2815
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	2719
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	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	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	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	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	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	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	2815
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	2751
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	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	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	2143
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	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	2175
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	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	2591
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	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	2079
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	2207
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	2079
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	2719
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	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	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	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	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	2175
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	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	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	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	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	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	2335
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	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	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	2175
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	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	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	2239
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	2111
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	2431
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	2527
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	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	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	2335
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	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	2367
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	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	2239
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	2079
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	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	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	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	2271
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	2527
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	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	1791
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	1983
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	2303
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	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	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	2687
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	2367
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	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	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	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	2431
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	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	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	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	2847
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	2463
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	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	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	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	2271
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	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	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	2079
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	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	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	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	2559
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	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	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	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	2303
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	2463
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	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	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	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	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	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	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	2303
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	2399
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	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	2271
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	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	2143
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	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	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	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	2559
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	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	2239
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	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	2335
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	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	2623
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	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	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	2751
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	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	2207
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	2623
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	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	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	2207
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	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	2047
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	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	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	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	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	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	2239
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	2015
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	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	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	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	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	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	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1983
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	2175
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	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	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	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	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	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	2047
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	2815
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	2431
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	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	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	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	2367
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	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	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	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	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	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	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	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	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	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	2655
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	2047
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	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	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	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	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	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	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	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	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	2751
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	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	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	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	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	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	2623
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	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	2623
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	2271
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	2495
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	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	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	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	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	2783
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	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	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	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	2271
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	2431
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	2239
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	2655
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	2399
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	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	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	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	2751
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	2527
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	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	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	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	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	2367
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	2207
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	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	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	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	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	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	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	2335
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	2335
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	2015
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	2303
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	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	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	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	2303
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	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	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	2207
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	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	2847
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	2303
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	2527
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	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	2271
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	2303
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	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	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	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	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	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	2463
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	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	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	2687
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	2783
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	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	2239
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	2399
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	2047
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	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	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	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	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	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	2399
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	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	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	2623
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	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	2207
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	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	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	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	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	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	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	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	2239
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	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	2175
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	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	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	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	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	2175
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	2111
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	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	2207
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	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	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	2399
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	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	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	2399
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	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	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	2207
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	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	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	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	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	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	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	2143
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	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	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	2047
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	2271
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	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	2527
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	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	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	2719
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	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	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	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	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	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	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	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	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	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	2527

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	2438
Cohesive energy versus lattice constant curve for diamond Carbon	view	2503
Cohesive energy versus lattice constant curve for fcc Carbon	view	2246
Cohesive energy versus lattice constant curve for sc Carbon	view	2727

CohesiveEnergyVsLatticeConstant__TD_554653289799_003

Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003

Creators:
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/64cb38c5

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 Si v004	view	1790
Cohesive energy versus lattice constant curve for diamond Si v004	view	1988
Cohesive energy versus lattice constant curve for fcc Si v004	view	1780
Cohesive energy versus lattice constant curve for sc Si v004	view	1641

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	255095

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	4364
Elastic constants for diamond C at zero temperature v000	view	16203
Elastic constants for fcc C at zero temperature v005	view	4524
Elastic constants for sc C at zero temperature v005	view	3273

ElasticConstantsCubic__TD_011862047401_006

Elastic constants for cubic crystals at zero temperature and pressure v006

Creators: Junhao Li and Ellad Tadmor
Contributor: tadmor
Publication Year: 2019
DOI: https://doi.org/10.25950/5853fb8f

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 Si at zero temperature v006	view	5342
Elastic constants for diamond Si at zero temperature v001	view	6910
Elastic constants for fcc Si at zero temperature v006	view	8893
Elastic constants for sc Si at zero temperature v006	view	7837

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 C at zero temperature		view	3594
Elastic constants for hcp Si at zero temperature		view	3337

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	82823
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype A2B_tP6_131_i_e v002	view	48122
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF136_227_aeg v002	view	1774435
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF16_227_c v002	view	189814
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF240_202_h2i v002	view	1401672
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF4_225_a v002	view	53712
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF8_227_a v002	view	104203
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF8_227_a v002	view	122128
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI12_229_d v002	view	205794
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_206_c v002	view	97768
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI16_206_c v002	view	66350
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_229_f v002	view	132149
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI82_217_acgh v002	view	497527
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI8_214_a v002	view	70968
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP1_221_a v002	view	91437
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP20_221_gj v002	view	95636
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cP46_223_cik v002	view	377379
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_bc2f v002	view	50370
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_e2f v002	view	46360
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP16_194_e3f v002	view	93351
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP1_191_a v002	view	48730
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP2_191_c v002	view	83241
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP2_194_c v002	view	45995
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP40_191_hjmno v002	view	163143
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_bc v002	view	40405
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_f v002	view	46238
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP4_194_f v002	view	44233
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP58_164_2d3i3j v002	view	256936
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP68_194_ef2h2kl v002	view	147161
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP8_194_ef v002	view	57424
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR10_166_5c v002	view	49216
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR14_166_7c v002	view	59788
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR2_166_c v002	view	57571
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR4_166_2c v002	view	41256
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR60_166_2h4i v002	view	1142296
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hR8_148_cf v002	view	50370
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC164_15_e20f v002	view	421371
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_mC16_12_4i v002	view	90480
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC16_12_4i v002	view	98136
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_mn v002	view	273845
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_pq v002	view	82634
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_65_gh v002	view	63555
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v002	view	199232
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oF16_69_gh v002	view	113500
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oI120_71_lmn6o v002	view	287030
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oP16_62_4c v002	view	95559
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI4_141_a v002	view	48669
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_tI8_139_h v002	view	71780
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI8_139_h v002	view	78774
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tP106_137_a5g4h v002	view	512840
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_cF8_216_a_c v002	view	129867
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_cF8_225_a_b v002	view	106382
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP10_156_2a2bc_2a2bc v002	view	53712
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP12_186_a2b_a2b v002	view	50370
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP16_186_a3b_a3b v002	view	90627
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP20_156_4a3b3c_4a3b3c v002	view	100418
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP28_156_5a5b4c_5a5b4c v002	view	134280
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP32_186_3a5b_3a5b v002	view	74309
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP36_156_8a5b5c_8a5b5c v002	view	133179
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP38_156_7a6b6c_7a6b6c v002	view	165720
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP42_156_7a7b7c_7a7b7c v002	view	176836
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP4_186_b_b v002	view	52011
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP54_156_9a9b9c_9a9b9c v002	view	153966
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP8_186_ab_ab v002	view	67878
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR10_160_5a_5a v002	view	74249
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR14_160_7a_7a v002	view	83667
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR16_160_8a_8a v002	view	133327
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR18_160_9a_9a v002	view	199291
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR22_160_11a_11a v002	view	122128

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	2399

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	6078
Equilibrium zero-temperature lattice constant for bcc Si v007	view	6718
Equilibrium zero-temperature lattice constant for diamond C v007	view	6494
Equilibrium zero-temperature lattice constant for diamond Si v007	view	7933
Equilibrium zero-temperature lattice constant for fcc C v007	view	6494
Equilibrium zero-temperature lattice constant for fcc Si v007	view	6590
Equilibrium zero-temperature lattice constant for sc C v007	view	6238
Equilibrium zero-temperature lattice constant for sc Si v007	view	5598

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 C		view	11358
Equilibrium lattice constants for hcp Si		view	9722

LinearThermalExpansionCoeffCubic__TD_522633393614_002

Linear thermal expansion coefficient of cubic crystal structures v002

Creators:
Contributor: mjwen
Publication Year: 2024
DOI: https://doi.org/10.25950/9d9822ec

This Test Driver uses LAMMPS to compute the linear thermal expansion coefficient at a finite temperature under a given pressure for a cubic lattice (fcc, bcc, sc, diamond) of a single given species.

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)
Linear thermal expansion coefficient of diamond Si at 293.15 K under a pressure of 0 MPa v002		view	889466

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	2367
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	2207
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	2143
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	2719
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	2719
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	2239
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	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	2687
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	2591
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	2527
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	2335
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	2335
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	2783
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	2527
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	2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2719
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	2463
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	2463
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	1983
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	2303
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	2399
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	2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2367
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	2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1983
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	2463
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	2527
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	2111
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	2495
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	2655
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	2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2719
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	2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3071
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	2527
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	2271
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	2687
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 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	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	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2335
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	2335
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	2271
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	2239
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	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	2239
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	2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2079
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	2623
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	2559
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	2655
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	2719
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	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	2623
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	2783
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	2655
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	2751
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	2623
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	2687
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	2687
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	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	2655
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	2559
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	2335
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	2399
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	2911
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	2207
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	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	2047
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	2815
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	2399
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	2719
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	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	2559
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	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	2335
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	2975
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	2559
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	3007
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	2527
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	2207
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	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	2335
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	2623
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 random structure v003	view	2175
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2207
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 random structure v003	view	2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2015
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	2719
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	2655
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	2175
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	2623
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	2463
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	2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2111
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 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	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2303
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	2303
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh 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	1951
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	2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2367
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	2463
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	2399
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	2527
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	2591

VacancyFormationEnergyRelaxationVolume__TD_647413317626_001

Monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals v001

Creators:
Contributor: efuem
Publication Year: 2023
DOI: https://doi.org/10.25950/fca89cea

Computes the monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals.

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)
Monovacancy formation energy and relaxation volume for diamond Si		view	2349966

VacancyFormationMigration__TD_554849987965_001

Vacancy formation and migration energies for cubic and hcp monoatomic crystals v001

Creators:
Contributor: efuem
Publication Year: 2023
DOI: https://doi.org/10.25950/c27ba3cd

Computes the monovacancy formation and migration energies for cubic and hcp monoatomic crystals.

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)
Vacancy formation and migration energy for diamond Si		view	4557256

Errors

CohesiveEnergyVsLatticeConstant__TD_554653289799_002

Test	Error Categories	Link to Error page
Cohesive energy versus lattice constant curve for bcc Carbon	other	view
Cohesive energy versus lattice constant curve for fcc Silicon	other	view
Cohesive energy versus lattice constant curve for sc Carbon	other	view

ElasticConstantsCubic__TD_011862047401_004

Test	Error Categories	Link to Error page
Elastic constants for fcc C at zero temperature	other	view
Elastic constants for fcc 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_hP12_194_bc2f v000	other	view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP8_194_ef v000	other	view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR2_166_c 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_oC16_65_pq 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 Si in AFLOW crystal prototype A_tI4_141_a 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_hP36_156_8a5b5c_8a5b5c v000	other	view

EquilibriumCrystalStructure__TD_457028483760_002

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_67_m 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 diamond C v007	other	view
Equilibrium zero-temperature lattice constant for fcc C v007	other	view
Equilibrium zero-temperature lattice constant for sc C v007	other	view

LatticeConstantHexagonalEnergy__TD_942334626465_005

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

LinearThermalExpansionCoeffCubic__TD_522633393614_001

Test	Error Categories	Link to Error page
Linear thermal expansion coefficient of diamond Si at 293.15 K under a pressure of 0 MPa v001	other	view

No Driver

Verification Check	Error Categories	Link to Error page
MemoryLeak__VC_561022993723_004	other	view

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Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000

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Cohesive Energy Graph

Diamond Lattice Constant

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