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model_ArCHHeXe_BOP_AIREBO__MO_154399806462_001

Interatomic potential for Argon (Ar), Carbon (C), Helium (He), Hydrogen (H), Xenon (Xe).
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Title
A single sentence description.
AIREBO reactive potential for carbon and hydrocarbon systems
Description
A short description of the Model describing its key features including for example: type of model (pair potential, 3-body potential, EAM, etc.), modeled species (Ac, Ag, ..., Zr), intended purpose, origin, and so on.
The 2000 parameterization of the AIREBO reactive bond-order potential for systems containing C and/or H. (SJ Stuart et al, JCP 122 6472 '00)
Species
The supported atomic species.
Ar, C, H, He, Xe
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor SteveStuart
Maintainer SteveStuart
Creator Steven J. Stuart
Publication Year 2014
Item Citation

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

[1] Stuart SJ, Tutein AB, Harrison JA. A reactive potential for hydrocarbons with intermolecular interactions. The Journal of Chemical Physics. 2000;112(14):6472–86. doi:10.1063/1.481208 — (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] AIREBO reactive potential for carbon and hydrocarbon systems. OpenKIM; 2014.

[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 Not available
Short KIM ID
The unique KIM identifier code.
MO_154399806462_001
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.
model_ArCHHeXe_BOP_AIREBO__MO_154399806462_001
Citable Link https://openkim.org/cite/MO_154399806462_001
KIM Item Type
Specifies whether this is a Portable Model (software implementation of an interatomic model); Portable Model with parameter file (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).
Portable Model
KIM API Version1.6
Potential Type airebo
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one. "N/A" means "not applicable" and refers to model parameterizations which only include parameter tables and have no programming language.
99.33% Fortran
0.67% Shell
Previous Version model_ArCHHeXe_BOP_AIREBO__MO_154399806462_000

Verification Check Dashboard

(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
P vc-permutation-symmetry mandatory
Total energy and forces are unchanged when swapping atoms of the same species; 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
P 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

Visualizers (in-page)


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)

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: Ar

Species: C

Species: H

Species: He

Species: Xe



Tests

  • No Tests associated with this Model
  • Tests are paired to Models through Test Results



Errors

CohesiveEnergyVsLatticeConstant__TD_554653289799_003
Test Error Categories Link to Error page
Cohesive energy versus lattice constant curve for bcc Ar v003 mismatch view
Cohesive energy versus lattice constant curve for bcc C v003 mismatch view
Cohesive energy versus lattice constant curve for bcc He v003 mismatch view
Cohesive energy versus lattice constant curve for bcc Xe v003 mismatch view
Cohesive energy versus lattice constant curve for diamond Ar v003 mismatch view
Cohesive energy versus lattice constant curve for diamond C v003 mismatch view
Cohesive energy versus lattice constant curve for diamond He v003 mismatch view
Cohesive energy versus lattice constant curve for diamond Xe v003 mismatch view
Cohesive energy versus lattice constant curve for fcc Ar v003 mismatch view
Cohesive energy versus lattice constant curve for fcc C v003 mismatch view
Cohesive energy versus lattice constant curve for fcc He v003 mismatch view
Cohesive energy versus lattice constant curve for fcc Xe v003 mismatch view
Cohesive energy versus lattice constant curve for sc Ar v003 mismatch view
Cohesive energy versus lattice constant curve for sc C v003 mismatch view
Cohesive energy versus lattice constant curve for sc He v003 mismatch view
Cohesive energy versus lattice constant curve for sc Xe v003 mismatch view

ElasticConstantsCubic__TD_011862047401_006
Test Error Categories Link to Error page
Elastic constants for bcc Ar at zero temperature v006 mismatch view
Elastic constants for bcc C at zero temperature v006 mismatch view
Elastic constants for bcc H at zero temperature v006 mismatch view
Elastic constants for bcc He at zero temperature v006 mismatch view
Elastic constants for bcc Xe at zero temperature v006 mismatch view
Elastic constants for diamond Ar at zero temperature v001 mismatch view
Elastic constants for diamond C at zero temperature v001 mismatch view
Elastic constants for diamond H at zero temperature v001 mismatch view
Elastic constants for diamond He at zero temperature v001 mismatch view
Elastic constants for diamond Xe at zero temperature v001 mismatch view
Elastic constants for fcc Ar at zero temperature v006 mismatch view
Elastic constants for fcc C at zero temperature v006 mismatch view
Elastic constants for fcc H at zero temperature v006 mismatch view
Elastic constants for fcc He at zero temperature v006 mismatch view
Elastic constants for fcc Xe at zero temperature v006 mismatch view
Elastic constants for sc Ar at zero temperature v006 mismatch view
Elastic constants for sc C at zero temperature v006 mismatch view
Elastic constants for sc H at zero temperature v006 mismatch view
Elastic constants for sc He at zero temperature v006 mismatch view
Elastic constants for sc Xe at zero temperature v006 mismatch view

ElasticConstantsHexagonal__TD_612503193866_004

LatticeConstant2DHexagonalEnergy__TD_034540307932_002
Test Error Categories Link to Error page
Cohesive energy and equilibrium lattice constant of graphene v002 mismatch view

LatticeConstantCubicEnergy__TD_475411767977_007
Test Error Categories Link to Error page
Equilibrium zero-temperature lattice constant for bcc Ar v007 mismatch view
Equilibrium zero-temperature lattice constant for bcc C v007 mismatch view
Equilibrium zero-temperature lattice constant for bcc H v007 mismatch view
Equilibrium zero-temperature lattice constant for bcc He v007 mismatch view
Equilibrium zero-temperature lattice constant for bcc Xe v007 mismatch view
Equilibrium zero-temperature lattice constant for diamond Ar v007 mismatch view
Equilibrium zero-temperature lattice constant for diamond C v007 mismatch view
Equilibrium zero-temperature lattice constant for diamond H v007 mismatch view
Equilibrium zero-temperature lattice constant for diamond He v007 mismatch view
Equilibrium zero-temperature lattice constant for diamond Xe v007 mismatch view
Equilibrium zero-temperature lattice constant for fcc Ar v007 mismatch view
Equilibrium zero-temperature lattice constant for fcc C v007 mismatch view
Equilibrium zero-temperature lattice constant for fcc H v007 mismatch view
Equilibrium zero-temperature lattice constant for fcc He v007 mismatch view
Equilibrium zero-temperature lattice constant for fcc Xe v007 mismatch view
Equilibrium zero-temperature lattice constant for sc Ar v007 mismatch view
Equilibrium zero-temperature lattice constant for sc C v007 mismatch view
Equilibrium zero-temperature lattice constant for sc H v007 mismatch view
Equilibrium zero-temperature lattice constant for sc He v007 mismatch view
Equilibrium zero-temperature lattice constant for sc Xe v007 mismatch view

LatticeConstantHexagonalEnergy__TD_942334626465_005

LinearThermalExpansionCoeffCubic__TD_522633393614_001

PhononDispersionCurve__TD_530195868545_004

StackingFaultFccCrystal__TD_228501831190_002

SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004

VacancyFormationEnergyRelaxationVolume__TD_647413317626_000
Test Error Categories Link to Error page
Monovacancy formation energy and relaxation volume for hcp He mismatch view

VacancyFormationMigration__TD_554849987965_000
Test Error Categories Link to Error page
Vacancy formation and migration energy for hcp He mismatch view

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