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Sim_LAMMPS_Buckingham_WangShinShin_2019_CrO__SM_295921111679_000

Interatomic potential for Chromium (Cr), Oxygen (O).
Use this Potential

Title
A single sentence description.
LAMMPS Buckingham potential for Cr2O3 reported by Wang, Shin and Shin (2019) v000
Citations

This panel presents information regarding the papers that have cited the interatomic potential (IP) whose page you are on.

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This panel provides information on past usage of this interatomic potential (IP) powered by the OpenKIM Deep Citation framework. The word cloud indicates typical applications of the potential. The bar chart shows citations per year of this IP (bars are divided into articles that used the IP (green) and those that did not (blue)). The complete list of articles that cited this IP is provided below along with the Deep Citation determination on usage. See the Deep Citation documentation for more information.

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Description This potential is a combination of a short-range Buckingham and a long-range Coulombic interaction terms. The interaction between cations are considered to be purely coulombic due to their small radii compared with anions. The set of parameters correspond to the labelled "B-set2" group.
Species
The supported atomic species.
Cr, O
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor Evangelos Voyiatzis
Maintainer Evangelos Voyiatzis
Implementer Evangelos Voyiatzis
Antreas Afantitis
Developer Jiaqi Wang
Dongwon Shin
Seungha Shin
Published on KIM 2021
How to Cite

This Simulator Model originally published in [1] is archived in OpenKIM [2-4].

[1] Wang J, Shin D, Shin S. Comprehensive evaluation and parametric sensitivity of interatomic potential models for diffusion kinetics of Cr_2O_3 in molecular dynamics. AIP Advances. 2019;9:015123. doi:10.1063/1.5078639 — (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] Voyiatzis E, Afantitis A, Wang J, Shin D, Shin S. LAMMPS Buckingham potential for Cr2O3 reported by Wang, Shin and Shin (2019) v000. OpenKIM; 2021. doi:10.25950/ce538e7d

[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.
Funding Award Title: Innovative Nanoinformatics models and tools: towards a Solid, verified and Integrated Approach to Predictive (eco)Toxicology (NanoSolveIT)
Award Number: 814572
Award URI: https://cordis.europa.eu/project/id/814572
Funder: EU H2020

Short KIM ID
The unique KIM identifier code.
SM_295921111679_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_Buckingham_WangShinShin_2019_CrO__SM_295921111679_000
DOI 10.25950/ce538e7d
https://doi.org/10.25950/ce538e7d
https://commons.datacite.org/doi.org/10.25950/ce538e7d
KIM Item TypeSimulator Model
KIM API Version2.2
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type buckingham
Simulator Potential buck/coul/long
Run Compatibility portable-models

(Click here to learn more about Verification Checks)

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
N/A 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
N/A 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.

(No matching species)

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.

(No matching species)

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: Cr

Species: O





Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001

Creators:
Contributor: ilia
Publication Year: 2023
DOI: https://doi.org/10.25950/e8a7ed84

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 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 crystal structure and energy for CrO in AFLOW crystal prototype A2B3_hR10_167_c_e v001 view 8105543
Equilibrium crystal structure and energy for CrO in AFLOW crystal prototype A3B_cP8_223_c_a v001 view 1252723
Equilibrium crystal structure and energy for CrO in AFLOW crystal prototype A8B21_aP29_2_4i_a10i v001 view 9190562
Equilibrium crystal structure and energy for Cr in AFLOW crystal prototype A_cF4_225_a v001 view 105351
Equilibrium crystal structure and energy for Cr in AFLOW crystal prototype A_cI2_229_a v001 view 1074859
Equilibrium crystal structure and energy for Cr in AFLOW crystal prototype A_cP8_223_ac v001 view 3032428
Equilibrium crystal structure and energy for Cr in AFLOW crystal prototype A_hP2_194_c v001 view 719051
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hP4_194_f v001 view 825654
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hR2_166_c v001 view 2359463
Equilibrium crystal structure and energy for Cr in AFLOW crystal prototype A_tP28_136_f2ij v001 view 11788998
Equilibrium crystal structure and energy for CrO in AFLOW crystal prototype AB2_cF12_225_a_c v001 view 88786
Equilibrium crystal structure and energy for CrO in AFLOW crystal prototype AB2_cP12_205_a_c v001 view 1574006
Equilibrium crystal structure and energy for CrO in AFLOW crystal prototype AB2_oP12_60_c_d v001 view 1290420
Equilibrium crystal structure and energy for CrO in AFLOW crystal prototype AB2_tP6_136_a_f v001 view 828967
Equilibrium crystal structure and energy for CrO in AFLOW crystal prototype AB_cF8_225_a_b v001 view 82308


EquilibriumCrystalStructure__TD_457028483760_001

EquilibriumCrystalStructure__TD_457028483760_002

LatticeConstantCubicEnergy__TD_475411767977_007

LatticeConstantHexagonalEnergy__TD_942334626465_005

VacancyFormationEnergyRelaxationVolume__TD_647413317626_000

VacancyFormationMigration__TD_554849987965_000

No Driver
Verification Check Error Categories Link to Error page
MemoryLeak__VC_561022993723_004 other view
PeriodicitySupport__VC_895061507745_004 other view
UnitConversion__VC_128739598203_000 mismatch view



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