Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000
| Title
A single sentence description.
|
LAMMPS Vashishta potential for the Si-O system developed by Nakano et al. (1994) v000 |
|---|---|
| Description |
This is the abstract from the original paper describing this potential, from 1990. This potential is an updated version, appearing in the 1994 paper given in the citation. An interaction potential consisting of two-body and three-body covalent interactions is proposed for SiO2. The interaction potential is used in molecular-dynamics studies of structural and dynamical correlations of crystalline, molten, and vitreous states under various conditions of densities and temperatures. The two-body contribution to the interaction potential consists of steric repulsion due to atomic sizes, Coulomb interactions resulting from charge transfer, and charge-dipole interaction to include the effects of large electronic polarizability of anions. The three-body covalent contributions include O-Si-O and Si-O-Si interactions which are angle dependent and functions of Si-O distance. In lattice-structure calculations with the total potential function, α-cristobalite and α-quartz are found to have the lowest and almost degenerate energies, in agreement with experiments. The energies for β-cristobalite, β-quartz, and keatite are found to be higher than those for α-cristobalite and α-quartz. Molecular-dynamics calculations with this potential function correctly describe the short- and intermediate-range order in molten and vitreous states. |
| Species
The supported atomic species.
| O, Si |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
| Content Origin | LAMMPS package 22-Sep-2017 |
| Contributor |
Ronald E. Miller |
| Maintainer |
Ronald E. Miller |
| Developer |
Priya Vashishta Rajiv K. Kalia Aiichiro Nakano |
| Published on KIM | 2019 |
| How to Cite |
This Simulator Model originally published in [1] is archived in OpenKIM [2-4]. [1] Nakano A, Kalia RK, Vashishta P. First sharp diffraction peak and intermediate-range order in amorphous silica: finite-size effects in molecular dynamics simulations. Journal of Non-Crystalline Solids [Internet]. 1994Aug;171(2):157–63. Available from: https://doi.org/10.1016/0022-3093(94)90351-4 doi:10.1016/0022-3093(94)90351-4 — (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] Vashishta P, Kalia RK, Nakano A. LAMMPS Vashishta potential for the Si-O system developed by Nakano et al. (1994) v000. OpenKIM; 2019. doi:10.25950/933b35ad [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). Users are encouraged to correct Deep Citation errors in determination by clicking the speech icon next to a citing article and providing updated information. This will be integrated into the next Deep Citation learning cycle, which occurs on a regular basis. OpenKIM acknowledges the support of the Allen Institute for AI through the Semantic Scholar project for providing citation information and full text of articles when available, which are used to train the Deep Citation ML algorithm. |
This panel provides information on past usage of this interatomic potential (IP) powered by the OpenKIM Deep Citation framework. The word cloud indicates typical applications of the potential. The bar chart shows citations per year of this IP (bars are divided into articles that used the IP (green) and those that did not (blue)). The complete list of articles that cited this IP is provided below along with the Deep Citation determination on usage. See the Deep Citation documentation for more information. 
63 Citations (44 used)
Help us to determine which of the papers that cite this potential actually used it to perform calculations. If you know, click the .
USED (high confidence) P. Norman et al., “The structure of silica surfaces exposed to atomic oxygen,” Journal of Physical Chemistry C. 2013. link Times cited: 30 Abstract: In this work we use molecular dynamics (MD) simulations with… read more USED (high confidence) K. Nomura et al., “Interaction and coalescence of nanovoids and dynamic fracture in silica glass: multimillion-to-billion atom molecular dynamics simulations,” Journal of Physics D: Applied Physics. 2009. link Times cited: 28 Abstract: In this review, we present our recent results for atomistic … read more USED (high confidence) Y.-C. Chen et al., “Interaction of voids and nanoductility in silica glass.,” Physical review letters. 2007. link Times cited: 57 Abstract: Multimillion-to-billion-atom molecular dynamics simulations … read more USED (high confidence) G. Greaves and S. Sen, “Inorganic glasses, glass-forming liquids and amorphizing solids,” Advances in Physics. 2007. link Times cited: 466 Abstract: We take familiar inorganic oxide glasses and non-oxide glass… read more USED (low confidence) S. S. Jena, S. Singh, and S. Chandra, “Characterizing MRO in atomistic models of vitreous SiO2 generated using ab-initio molecular dynamics,” Applied Physics A. 2023. link Times cited: 0 USED (low confidence) S. K. Naspoori, A. Appar, R. Kumar, and K. K. Kammara, “Molecular Dynamics Study of Gas–Surface Interactions on β-Cristobalite Surface,” Journal of Spacecraft and Rockets. 2023. link Times cited: 0 Abstract: In the present work, nonreactive gas–surface interactions be… read more USED (low confidence) A. Mysovsky and A. Paklin, “Molecular Dynamics Modeling of SiO2 Melts and Glass Formation Processes,” Glass Physics and Chemistry. 2023. link Times cited: 0 USED (low confidence) M. Guren, H. A. Sveinsson, A. Malthe‐Sørenssen, and F. Renard, “Nanoscale Damage Production by Dynamic Tensile Rupture in α‐Quartz,” Geophysical Research Letters. 2022. link Times cited: 2 Abstract: The creation of new fractures during an earthquake produces … read more USED (low confidence) H. Liu et al., “Challenges and opportunities in atomistic simulations of glasses: a review,” Comptes Rendus. Géoscience. 2022. link Times cited: 8 Abstract: . Atomistic modeling and simulations have been pivotal in ou… read more USED (low confidence) V. Jambur et al., “Temperature Effects on the Structure and Mechanical Properties of Vapor Deposited A-Sio2,” SSRN Electronic Journal. 2022. link Times cited: 2 USED (low confidence) M. Eghbalian, R. Ansari, and S. Rouhi, “Effects of geometrical parameters and functionalization percentage on the mechanical properties of oxygenated single-walled carbon nanotubes,” Journal of Molecular Modeling. 2021. link Times cited: 8 USED (low confidence) Z. Wu and L. Zhang, “Mechanical properties and deformation mechanisms of surface-modified 6H-silicon carbide,” Journal of Materials Science & Technology. 2021. link Times cited: 15 USED (low confidence) Y. Deng, T. Du, and H. Li, “Relationship of structure and mechanical property of silica with enhanced sampling and machine learning,” Journal of the American Ceramic Society. 2021. link Times cited: 4 USED (low confidence) X. Wang, W. Jian, O. Buyukozturk, C. Leung, and D. Lau, “Degradation of epoxy/glass interface in hygrothermal environment: An atomistic investigation,” Composites Part B-engineering. 2021. link Times cited: 50 USED (low confidence) Y. Yang, S. A. Peddakotla, R. Kumar, and G. Park, “Effect of argon gas in oxygen catalytic recombination on a silica surface: A reactive molecular dynamics study,” Acta Astronautica. 2020. link Times cited: 9 USED (low confidence) V. B. Nascimento, J. Rino, and B. V. Costa, “Strained ultra-thin films of BaO: a molecular dynamics investigation,” Journal of Physics: Conference Series. 2020. link Times cited: 1 Abstract: A recent theoretical work by Bousquet and collaborators have… read more USED (low confidence) S. Gelin, D. Poinot, S. Châtel, P. Calba, and A. Lemaître, “Microstructural origin of compressive
in situ
stresses in electron-gun-evaporated silica thin films,” Physical Review Materials. 2019. link Times cited: 1 USED (low confidence) C. Ribeiro-Silva, A. Picinin, J. Rino, M. G. Menezes, and R. Capaz, “Temperature effects on the structural phase transitions of gallium phosphide,” Computational Materials Science. 2019. link Times cited: 7 USED (low confidence) J. Zhang, “Phase-dependent mechanical properties of two-dimensional silica films: A molecular dynamics study,” Computational Materials Science. 2018. link Times cited: 9 USED (low confidence) Y. Yu, B. Wang, M. Wang, G. Sant, and M. Bauchy, “Revisiting silica with ReaxFF: Towards improved predictions of glass structure and properties via reactive molecular dynamics,” Journal of Non-crystalline Solids. 2016. link Times cited: 95 USED (low confidence) J. Luo et al., “Size-Dependent Brittle-to-Ductile Transition in Silica Glass Nanofibers.,” Nano letters. 2016. link Times cited: 112 Abstract: Silica (SiO2) glass, an essential material in human civiliza… read more USED (low confidence) J. Rino, “An interaction potential for barium sulfide: A molecular dynamics study,” Computational Materials Science. 2014. link Times cited: 8 USED (low confidence) Z.-hong Jiang and Q. Zhang, “The structure of glass: A phase equilibrium diagram approach,” Progress in Materials Science. 2014. link Times cited: 119 USED (low confidence) S. Hattori, W. Mou, P. Rajak, F. Shimojo, and A. Nakano, “Interfacial design for reducing charge recombination in photovoltaics,” Applied Physics Letters. 2013. link Times cited: 5 Abstract: Key to high power conversion efficiency of organic solar cel… read more USED (low confidence) P. Norman, T. Schwartzentruber, and I. Cozmuta, “A Computational Chemistry Methodology for Developing an Oxygen-Silica Finite Rate Catalytic Model for Hypersonic Flows.” 2011. link Times cited: 10 Abstract: The goal of this work is to model the heterogeneous recombin… read more USED (low confidence) R. Cabriolu and P. Ballone, “Thermodynamic properties and atomistic structure of the dry amorphous silica surface from a reactive force field model,” Physical Review B. 2010. link Times cited: 17 Abstract: A force field model of the Keating type supplemented by rule… read more USED (low confidence) G. de Oliveira Cardozo and J. Rino, “Molecular Dynamics Calculations of InSb Thermal Conductivity,” Defect and Diffusion Forum. 2010. link Times cited: 1 Abstract: Equilibrium and non-equilibrium molecular dynamics calculati… read more USED (low confidence) Jos, P. Rino, G. O. Cardozo, and A. Picinin, “Atomistic Modeling of the Structural and Thermal Conductivity of the InSb,” Cmc-computers Materials & Continua. 2009. link Times cited: 6 Abstract: A new parametrization for the previous empirical interatomic… read more USED (low confidence) J. Du and L. R. Corrales, “Compositional dependence of the first sharp diffraction peaks in alkali silicate glasses: A molecular dynamics study,” Journal of Non-crystalline Solids. 2006. link Times cited: 124 USED (low confidence) J. Rino, D. Borges, and S. C. Costa, “Molecular dynamics study of amorphous InSb,” Journal of Non-crystalline Solids. 2004. link Times cited: 6 USED (low confidence) W. Scopel et al., “Theoretical and experimental studies of the atomic structure of oxygen-rich amorphous silicon oxynitride films,” Physical Review B. 2003. link Times cited: 7 Abstract: In this work we used an empirical potential model in order t… read more USED (low confidence) X. Yuan and A. Cormack, “Local structures of MD-modeled vitreous silica and sodium silicate glasses,” Journal of Non-crystalline Solids. 2001. link Times cited: 102 USED (low confidence) I. Ebbsjö, R. Kalia, A. Nakano, J. Rino, and P. Vashishta, “Topology of amorphous gallium arsenide on intermediate length scales: A molecular dynamics study,” Journal of Applied Physics. 2000. link Times cited: 32 Abstract: Structural correlations in amorphous gallium arsenide are in… read more USED (low confidence) M. Trioni, A. Bongiorno, and L. Colombo, “Structural properties of silica surface: a classical molecular dynamics study,” Journal of Non-crystalline Solids. 1997. link Times cited: 20 USED (low confidence) A. Bongiorno and L. Colombo, “Migration of Atomic and Molecular Hydrogen in SiO2: A Molecular Dynamics Study.” 1997. link Times cited: 1 Abstract: We present a theoretical investigation on diffusion of atomi… read more USED (low confidence) D. Price, “Intermediate-range order in glasses,” Current Opinion in Solid State & Materials Science. 1996. link Times cited: 24 USED (low confidence) P. Vashishta, A. Nakano, R. Kalia, and I. Ebbsjö, “Molecular dynamics simulations of covalent amorphous insulators on parallel computers,” Journal of Non-crystalline Solids. 1995. link Times cited: 18 USED (low confidence) T. Swiler, J. Simmons, and A. Wright, “Molecular dynamics study of brittle fracture in silica glass and cristobalite,” Journal of Non-crystalline Solids. 1995. link Times cited: 40 USED (low confidence) J. Marschall, M. Maclean, P. Norman, and T. Schwartzentruber, “Surface Chemistry in Non-Equilibrium Flows.” 2015. link Times cited: 9 USED (low confidence) P. Vashishta, R. Kalia, and A. Nakano, “Multimillion Atom Molecular-Dynamics Simulations of Nanostructured Materials and Processes on Parallel Computers.” 2005. link Times cited: 1 USED (low confidence) A. Lefevre, L. J. Lewis, L. Martinu, and M. Wertheimer, “Structural and vibrational properties of silicon dioxide thin films densified by medium-energy particles bombardment,” MRS Proceedings. 2001. link Times cited: 0 Abstract: Using classical molecular-dynamics simulations, we worked ou… read more USED (low confidence) J. Swenson and L. Börjesson, “Intermediate range ordering in a network glass,” Journal of Non-crystalline Solids. 1998. link Times cited: 21 USED (low confidence) P. Vashishta, R. Kalia, A. Nakano, W. Li, and I. Ebbsjö, “Molecular Dynamics Methods and Large-Scale Simulations of Amorphous Materials.” 1997. link Times cited: 35 USED (low confidence) J. Rino, G. Gutiérrez, I. Ebbsjö, R. Kalia, and P. Vashishta, “Distribution of Rings and Intermediate Range Correlations in Silica Glass Under Pressure-A Molecular Dynamics Study,” MRS Proceedings. 1995. link Times cited: 7 Abstract: Using the molecular dynamics (MD) method, the authors have s… read more NOT USED (high confidence) L. C. Erhard, J. Rohrer, K. Albe, and V. L. Deringer, “A machine-learned interatomic potential for silica and its relation to empirical models,” npj Computational Materials. 2022. link Times cited: 32 NOT USED (high confidence) K. N. Subedi, V. Botu, and D. A. Drabold, “Atomic properties of sodium silicate glasses obtained from the building-block method,” Physical Review B. 2021. link Times cited: 1 Abstract: Atomistic simulations of (Na2O)x(SiO2)1−x glasses are carrie… read more NOT USED (high confidence) A. Boscoboinik, S. Manzi, V. Pereyra, W. Mas, and J. Boscoboinik, “Structural evolution of two-dimensional silicates using a ‘bond-switching’ algorithm.,” Nanoscale. 2020. link Times cited: 0 Abstract: Silicates are the most abundant materials in the earth'… read more NOT USED (high confidence) S. Prado, J. Rino, and E. D. Zanotto, “Successful test of the classical nucleation theory by molecular dynamic simulations of BaS,” Computational Materials Science. 2019. link Times cited: 23 NOT USED (high confidence) J. Zhang, “Phase transformation in two-dimensional crystalline silica under compressive loading.,” Physical chemistry chemical physics : PCCP. 2017. link Times cited: 3 Abstract: Using molecular dynamics simulations, we report a novel phas… read more NOT USED (high confidence) A. M. Rodrigues, J. Rino, P. S. Pizani, and E. D. Zanotto, “Structural and dynamic properties of vitreous and crystalline barium disilicate: molecular dynamics simulation and Raman scattering experiments,” Journal of Physics D: Applied Physics. 2016. link Times cited: 14 Abstract: In this paper, we use a molecular dynamics simulation and Ra… read more NOT USED (high confidence) S. Aoyagi et al., “Atomic motion of resonantly vibrating quartz crystal visualized by time-resolved X-ray diffraction,” Applied Physics Letters. 2015. link Times cited: 5 Abstract: Transient atomic displacements during a resonant thickness-s… read more NOT USED (high confidence) A. C. Wright and M. Thorpe, “Eighty years of random networks,” physica status solidi (b). 2013. link Times cited: 48 Abstract: The 80 years since Zachariasen's famous paper, 20 years… read more NOT USED (high confidence) C. Ribeiro-Silva, J. Rino, L. G. Gonçalves, and A. Picinin, “An effective interaction potential for gallium phosphide,” Journal of Physics: Condensed Matter. 2011. link Times cited: 14 Abstract: An effective interatomic potential consisting of two- and th… read more NOT USED (high confidence) P. Vashishta, R. Kalia, A. Nakano, and J. Rino, “Interaction potential for aluminum nitride: A molecular dynamics study of mechanical and thermal properties of crystalline and amorphous aluminum nitride,” Journal of Applied Physics. 2011. link Times cited: 60 Abstract: An effective interatomic interaction potential for AlN is pr… read more NOT USED (high confidence) G. O. Cardozo and J. Rino, “Molecular dynamics calculations of InSb nanowires thermal conductivity,” Journal of Materials Science. 2011. link Times cited: 3 NOT USED (high confidence) P. Vashishta, R. Kalia, A. Nakano, and J. Rino, “Interaction potentials for alumina and molecular dynamics simulations of amorphous and liquid alumina,” Journal of Applied Physics. 2008. link Times cited: 142 Abstract: Structural and dynamical properties of crystalline alumina α… read more NOT USED (high confidence) I. Szlufarska, R. Kalia, A. Nakano, and P. Vashishta, “A molecular dynamics study of nanoindentation of amorphous silicon carbide,” Journal of Applied Physics. 2007. link Times cited: 35 Abstract: Through molecular dynamics simulation of nanoindentation of … read more NOT USED (high confidence) P. Vashishta, R. Kalia, A. Nakano, and J. Rino, “Interaction potential for silicon carbide: A molecular dynamics study of elastic constants and vibrational density of states for crystalline and amorphous silicon carbide,” Journal of Applied Physics. 2007. link Times cited: 279 Abstract: An effective interatomic interaction potential for SiC is pr… read more NOT USED (high confidence) S. C. Costa, P. S. Pizani, J. Rino, and D. Borges, “Structural phase transition and dynamical properties of PbTiO3 simulated by molecular dynamics,” Journal of Physics: Condensed Matter. 2005. link Times cited: 25 Abstract: The temperature- and pressure-induced structural phase trans… read more NOT USED (high confidence) D. Belashchenko and O. Ostrovski, “Molecular dynamics simulation of oxides with ionic–covalent bonds,” Thermochimica Acta. 2001. link Times cited: 16 NOT USED (high confidence) D. Belashchenko, “Diffusion mechanisms in disordered systems: computer simulation,” Physics-Uspekhi. 1999. link Times cited: 38 Abstract: Computer simulation results on diffusion in metal and some n… read more NOT USED (high confidence) G. Seifert, R. Kaschner, M. Schöne, and G. Pastore, “Density functional calculations for Zintl systems: structure, electronic structure and electrical conductivity of liquid NaSn alloys,” Journal of Physics: Condensed Matter. 1998. link Times cited: 27 Abstract: Molecular dynamics (MD) simulations are presented for five d… read more |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| SM_503555646986_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_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 |
| DOI |
10.25950/933b35ad https://doi.org/10.25950/933b35ad https://commons.datacite.org/doi.org/10.25950/933b35ad |
| 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 | vashishta |
| Simulator Potential | vashishta |
| Run Compatibility | portable-models |
| Grade | Name | Category | Brief Description | Full Results | Aux File(s) |
|---|---|---|---|---|---|
| P | vc-species-supported-as-stated | mandatory | The model supports all species it claims to support; see full description. |
Results | Files |
| P | vc-periodicity-support | mandatory | Periodic boundary conditions are handled correctly; see full description. |
Results | Files |
| P | vc-permutation-symmetry | mandatory | Total energy and forces are unchanged when swapping atoms of the same species; see full description. |
Results | Files |
| A | vc-forces-numerical-derivative | consistency | Forces computed by the model agree with numerical derivatives of the energy; see full description. |
Results | Files |
| P | 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 | vc-objectivity | informational | Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description. |
Results | Files |
| P | vc-inversion-symmetry | informational | Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description. |
Results | Files |
| N/A | 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 | 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 |
BCC Lattice Constant
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.
(No matching species)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.
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.
(No matching species)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.
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.
(No matching species)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.
(No matching species)Cubic Crystal Basic Properties Table
Species: OSpecies: Si
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.
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 | 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 versus lattice constant curve for bcc Oxygen | view | 451 | |
| Cohesive energy versus lattice constant curve for bcc Silicon | view | 387 | |
| Cohesive energy versus lattice constant curve for diamond Oxygen | view | 516 | |
| Cohesive energy versus lattice constant curve for diamond Silicon | view | 548 | |
| Cohesive energy versus lattice constant curve for fcc Oxygen | view | 516 | |
| Cohesive energy versus lattice constant curve for fcc Silicon | view | 451 | |
| Cohesive energy versus lattice constant curve for sc Oxygen | view | 419 | |
| Cohesive energy versus lattice constant curve for sc Silicon | view | 419 |
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.
Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/10.25950/75393d88
Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc) 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 bcc O at zero temperature | view | 1935 | |
| Elastic constants for bcc Si at zero temperature | view | 1838 | |
| Elastic constants for fcc O at zero temperature | view | 2193 | |
| Elastic constants for fcc Si at zero temperature | view | 1870 | |
| Elastic constants for sc O at zero temperature | view | 3031 | |
| Elastic constants for sc Si at zero temperature | view | 2225 |
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.
Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/10.25950/f3eec5a9
Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.
| 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 zero-temperature lattice constant for bcc O | view | 1322 | |
| Equilibrium zero-temperature lattice constant for bcc Si | view | 1193 | |
| Equilibrium zero-temperature lattice constant for diamond O | view | 1483 | |
| Equilibrium zero-temperature lattice constant for diamond Si | view | 1096 | |
| Equilibrium zero-temperature lattice constant for fcc O | view | 967 | |
| Equilibrium zero-temperature lattice constant for fcc Si | view | 935 | |
| Equilibrium zero-temperature lattice constant for sc O | view | 1451 | |
| Equilibrium zero-temperature lattice constant for sc Si | view | 1032 |
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.
EquilibriumCrystalStructure__TD_457028483760_002
LatticeConstantCubicEnergy__TD_475411767977_007
LatticeConstantHexagonalEnergy__TD_942334626465_005
| Test | Error Categories | Link to Error page |
|---|---|---|
| Equilibrium lattice constants for hcp O v005 | other | view |
| Equilibrium lattice constants for hcp Si v005 | other | view |
No Driver
| Verification Check | Error Categories | Link to Error page |
|---|---|---|
| MemoryLeak__VC_561022993723_004 | other | view |
| PeriodicitySupport__VC_895061507745_004 | other | view |
| Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000.txz | Tar+XZ | Linux and OS X archive |
| Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000.zip | Zip | Windows archive |