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Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000

Interatomic potential for Chromium (Cr), Cobalt (Co), Iron (Fe), Manganese (Mn), Nickel (Ni).
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Title
A single sentence description.
LAMMPS tabular pair potential for the Co-Cr-Fe-Mn-Ni system developed by Groger, Vitek and Dlouhy (2020) v000
Description This is a Lennard-Jones pair potential for the single-phase equiatomic CoCrFeMnNi alloy, which is a random solid solution of five elements on the face-centered cubic lattice. Due to the randomness of the alloy, 80% of nearest neighbor bonds are between unlike elements and thus the details of bonding in pure structures are less important. The elastic moduli of this alloy give rise to small Cauchy pressure C12 − C44, which suggests that the dominant part of bonding may be described by a simple pair potential.
Species
The supported atomic species.
Co, Cr, Fe, Mn, Ni
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin https://www.ctcms.nist.gov/potentials/entry/2020--Groger-R-Vitek-V-Dlouhy-A--Co-Cr-Fe-Mn-Ni/
Contributor ilia Nikiforov
Maintainer ilia Nikiforov
Developer Roman Gröger
Vaclav Vitek
Antonín Dlouhý
Published on KIM 2022
How to Cite

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

[1] Gröger R, Vitek V, Dlouhý A. Effective pair potential for random fcc CoCrFeMnNi alloys. Modelling and Simulation in Materials Science and Engineering [Internet]. 2020Sep;28(7):075006. Available from: https://doi.org/10.1088/1361-651x/ab7f8b doi:10.1088/1361-651x/ab7f8b — (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] LAMMPS tabular pair potential for the Co-Cr-Fe-Mn-Ni system developed by Groger, Vitek and Dlouhy (2020) v000. OpenKIM; 2022. doi:10.25950/ae8f6b68

[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 Number: LQ1601
Funder: Ministerstvo Školství, Mládeže a Tělovýchovy

Award Number: DEFG02-98ER45702
Funder: Basic Energy Sciences

Short KIM ID
The unique KIM identifier code.
SM_786004631953_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_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000
DOI 10.25950/ae8f6b68
https://doi.org/10.25950/ae8f6b68
https://search.datacite.org/works/10.25950/ae8f6b68
KIM Item TypeSimulator Model
KIM API Version2.2
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type table
Simulator Potential table

(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-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
B 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
F 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.

Species: Fe
Species: Mn
Species: Ni
Species: Co
Species: Cr


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.

Species: Mn
Species: Co
Species: Ni
Species: Cr
Species: Fe


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: Ni
Species: Co
Species: Cr
Species: Fe


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: Cr
Species: Ni
Species: Fe
Species: Mn
Species: Co


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: Ni
Species: Mn
Species: Cr
Species: Co
Species: Fe


Cubic Crystal Basic Properties Table

Species: Co

Species: Cr

Species: Fe

Species: Mn

Species: Ni





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 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 Co at zero temperature v006 view 469222
Elastic constants for bcc Cr at zero temperature v006 view 310401
Elastic constants for bcc Fe at zero temperature v006 view 452493
Elastic constants for bcc Ni at zero temperature v006 view 414082
Elastic constants for diamond Fe at zero temperature v001 view 1801095
Elastic constants for diamond Ni at zero temperature v001 view 1538886
Elastic constants for fcc Co at zero temperature v006 view 338542
Elastic constants for fcc Cr at zero temperature v006 view 357364
Elastic constants for fcc Fe at zero temperature v006 view 439991
Elastic constants for fcc Ni at zero temperature v006 view 440111
Elastic constants for sc Co at zero temperature v006 view 506638
Elastic constants for sc Cr at zero temperature v006 view 250393
Elastic constants for sc Fe at zero temperature v006 view 299369
Elastic constants for sc Ni at zero temperature v006 view 272980


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 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 Co v007 view 537611
Equilibrium zero-temperature lattice constant for bcc Cr v007 view 378644
Equilibrium zero-temperature lattice constant for bcc Fe v007 view 384234
Equilibrium zero-temperature lattice constant for bcc Mn v007 view 523150
Equilibrium zero-temperature lattice constant for bcc Ni v007 view 518938
Equilibrium zero-temperature lattice constant for diamond Co v007 view 522404
Equilibrium zero-temperature lattice constant for diamond Cr v007 view 389853
Equilibrium zero-temperature lattice constant for diamond Fe v007 view 430821
Equilibrium zero-temperature lattice constant for diamond Mn v007 view 414907
Equilibrium zero-temperature lattice constant for diamond Ni v007 view 411088
Equilibrium zero-temperature lattice constant for fcc Co v007 view 793819
Equilibrium zero-temperature lattice constant for fcc Cr v007 view 447391
Equilibrium zero-temperature lattice constant for fcc Fe v007 view 387118
Equilibrium zero-temperature lattice constant for fcc Mn v007 view 373154
Equilibrium zero-temperature lattice constant for fcc Ni v007 view 595420
Equilibrium zero-temperature lattice constant for sc Co v007 view 366172
Equilibrium zero-temperature lattice constant for sc Cr v007 view 421211
Equilibrium zero-temperature lattice constant for sc Fe v007 view 692439
Equilibrium zero-temperature lattice constant for sc Mn v007 view 367843
Equilibrium zero-temperature lattice constant for sc Ni v007 view 586177


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

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

Calculates lattice constant of hexagonal bulk structures at zero temperature and pressure by using simplex minimization to minimize the potential energy.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium lattice constants for hcp Co v005 view 11219916
Equilibrium lattice constants for hcp Cr v005 view 8387915
Equilibrium lattice constants for hcp Fe v005 view 8874806
Equilibrium lattice constants for hcp Ni v005 view 8966080


CohesiveEnergyVsLatticeConstant__TD_554653289799_003
Test Error Categories Link to Error page
Cohesive energy versus lattice constant curve for bcc Co v004 other view
Cohesive energy versus lattice constant curve for bcc Cr v004 other view
Cohesive energy versus lattice constant curve for bcc Fe v004 other view
Cohesive energy versus lattice constant curve for bcc Mn v004 other view
Cohesive energy versus lattice constant curve for bcc Ni v004 other view
Cohesive energy versus lattice constant curve for diamond Co v003 other view
Cohesive energy versus lattice constant curve for diamond Cr v003 other view
Cohesive energy versus lattice constant curve for diamond Fe v004 other view
Cohesive energy versus lattice constant curve for diamond Mn v003 other view
Cohesive energy versus lattice constant curve for diamond Ni v004 other view
Cohesive energy versus lattice constant curve for fcc Co v003 other view
Cohesive energy versus lattice constant curve for fcc Cr v003 other view
Cohesive energy versus lattice constant curve for fcc Fe v004 other view
Cohesive energy versus lattice constant curve for fcc Mn v003 other view
Cohesive energy versus lattice constant curve for fcc Ni v004 other view
Cohesive energy versus lattice constant curve for sc Co v003 other view
Cohesive energy versus lattice constant curve for sc Cr v003 other view
Cohesive energy versus lattice constant curve for sc Fe v004 other view
Cohesive energy versus lattice constant curve for sc Mn v003 other view
Cohesive energy versus lattice constant curve for sc Ni v004 other view

ElasticConstantsCubic__TD_011862047401_006

ElasticConstantsHexagonal__TD_612503193866_004

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_002
Test Error Categories Link to Error page
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in bcc Fe v000 other view
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in bcc Fe v000 other view
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in bcc Fe v000 other view
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in bcc Fe v000 other view
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Fe v000 other view
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Ni v000 other view
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Fe v000 other view
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Ni v000 other view
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Fe v000 other view
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Ni v000 other view
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Fe v000 other view
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Ni v000 other view

LatticeConstantHexagonalEnergy__TD_942334626465_005
Test Error Categories Link to Error page
Equilibrium lattice constants for hcp Mn v005 other view

LinearThermalExpansionCoeffCubic__TD_522633393614_001

PhononDispersionCurve__TD_530195868545_004
Test Error Categories Link to Error page
Phonon dispersion relations for fcc Ni v004 other view

StackingFaultFccCrystal__TD_228501831190_002
Test Error Categories Link to Error page
Stacking and twinning fault energies for fcc Ni v002 other view

SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004

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



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