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MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_000

Interatomic potential for Chromium (Cr), Cobalt (Co), Iron (Fe), Manganese (Mn), Nickel (Ni).
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Title
A single sentence description.
MEAM Potential for the Co-Ni-Cr-Fe-Mn system developed by Choi et al., (2018) v000
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.
This potential can clarify the physical metallurgical reasons for the materials phenomena (sluggish diffusion and micro-twining at cryogenic temperatures) and shows the effect of individual elements on solid solution hardening for the equiatomic CoCrFeMnNi HEA. A significant number of stable vacant lattice sites with high migration energy barriers exists and is thought to cause the sluggish diffusion. And also, this potential predict that the hexagonal close-packed (hcp) structure is more stable than the face-centered cubic (fcc) structure at 0 K, that paper proposes as the fundamental reason for the micro-twinning at cryogenic temperatures.
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 http://cmse.postech.ac.kr/home_2nnmeam
Contributor Hyeon-Seok Do
Maintainer Hyeon-Seok Do
Developer Won-Mi Choi
Yong Hee Jo
S.S. Sohn
Sunghak Lee
Byeong-Joo Lee
Publication Year 2021
Item Citation

This Model originally published in [1] is archived in OpenKIM [2-5].

[1] Choi W-M, Jo YH, Sohn SS, Lee S, Lee B-J. Understanding the physical metallurgy of the CoCrFeMnNi high-entropy alloy: an atomistic simulation study. npj Computational Materials. 2018;4:1. doi:10.1038/s41524-017-0060-9 — (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] MEAM Potential for the Co-Ni-Cr-Fe-Mn system developed by Choi et al., (2018) v000. OpenKIM; 2021. doi:10.25950/a4635882

[3] The modified embedded atom method (MEAM) potential v000. OpenKIM; 2020. doi:10.25950/2c9d988b

[4] 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

[5] 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_115454747503_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.
MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_000
DOI 10.25950/a4635882
https://doi.org/10.25950/a4635882
https://search.datacite.org/works/10.25950/a4635882
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 using Model Driver MEAM_LAMMPS__MD_249792265679_000
DriverMEAM_LAMMPS__MD_249792265679_000
KIM API Version2.2
Potential Type meam

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-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
F 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
P 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
P vc-unit-conversion mandatory
The model is able to correctly convert its energy and/or forces to different unit sets; 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.

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


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


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


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


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.

Species: Ni


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.

Species: Ni


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


Cubic Crystal Basic Properties Table

Species: Co

Species: Cr

Species: Fe

Species: Mn

Species: Ni



Tests



Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003

Creators: Daniel S. Karls
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 Test Results Link to Test Results page Benchmark time
Usertime muliplied 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 Co v003 view 24639
Cohesive energy versus lattice constant curve for bcc Cr v003 view 26029
Cohesive energy versus lattice constant curve for bcc Fe v003 view 25429
Cohesive energy versus lattice constant curve for bcc Mn v003 view 26724
Cohesive energy versus lattice constant curve for bcc Ni v003 view 23692
Cohesive energy versus lattice constant curve for diamond Co v003 view 23660
Cohesive energy versus lattice constant curve for diamond Cr v003 view 23976
Cohesive energy versus lattice constant curve for diamond Fe v003 view 23281
Cohesive energy versus lattice constant curve for diamond Mn v003 view 23565
Cohesive energy versus lattice constant curve for diamond Ni v003 view 23407
Cohesive energy versus lattice constant curve for fcc Co v003 view 23376
Cohesive energy versus lattice constant curve for fcc Cr v003 view 23186
Cohesive energy versus lattice constant curve for fcc Fe v003 view 23881
Cohesive energy versus lattice constant curve for fcc Mn v003 view 22270
Cohesive energy versus lattice constant curve for fcc Ni v003 view 23818
Cohesive energy versus lattice constant curve for sc Co v003 view 23660
Cohesive energy versus lattice constant curve for sc Cr v003 view 24734
Cohesive energy versus lattice constant curve for sc Fe v003 view 24008
Cohesive energy versus lattice constant curve for sc Mn v003 view 22649
Cohesive energy versus lattice constant curve for sc Ni v003 view 23660


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 muliplied 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 3570
Elastic constants for bcc Cr at zero temperature v006 view 18732
Elastic constants for bcc Fe at zero temperature v006 view 17595
Elastic constants for bcc Ni at zero temperature v006 view 3443
Elastic constants for diamond Co at zero temperature v001 view 5970
Elastic constants for diamond Cr at zero temperature v001 view 7202
Elastic constants for diamond Ni at zero temperature v001 view 11720
Elastic constants for fcc Co at zero temperature v006 view 9540
Elastic constants for fcc Cr at zero temperature v006 view 3696
Elastic constants for fcc Fe at zero temperature v006 view 14405
Elastic constants for fcc Ni at zero temperature v006 view 4043
Elastic constants for sc Co at zero temperature v006 view 3696
Elastic constants for sc Cr at zero temperature v006 view 8845
Elastic constants for sc Fe at zero temperature v006 view 3570
Elastic constants for sc Ni at zero temperature v006 view 3854


Relaxed energy as a function of tilt angle for a symmetric tilt grain boundary within a cubic crystal v002

Creators: Brandon Runnels
Contributor: brunnels
Publication Year: 2019
DOI: https://doi.org/10.25950/4723cee7

Computes grain boundary energy for a range of tilt angles given a crystal structure, tilt axis, and material.
Test Test Results Link to Test Results page Benchmark time
Usertime muliplied 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)
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in bcc Fe v000 view 13092598
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in bcc Fe v000 view 41393531
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in bcc Fe v000 view 20006577
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in bcc Fe v000 view 94285836
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Fe v000 view 17065547
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Ni v000 view 17608656
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Fe v000 view 190850535
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Ni v000 view 48513439
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Fe v000 view 42372821
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Ni v000 view 27563361
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Fe v000 view 187487380
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Ni v000 view 105463888


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 muliplied 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 4644
Equilibrium zero-temperature lattice constant for bcc Cr v007 view 4391
Equilibrium zero-temperature lattice constant for bcc Fe v007 view 4802
Equilibrium zero-temperature lattice constant for bcc Mn v007 view 4928
Equilibrium zero-temperature lattice constant for bcc Ni v007 view 4896
Equilibrium zero-temperature lattice constant for diamond Co v007 view 4991
Equilibrium zero-temperature lattice constant for diamond Cr v007 view 4865
Equilibrium zero-temperature lattice constant for diamond Fe v007 view 5212
Equilibrium zero-temperature lattice constant for diamond Mn v007 view 5086
Equilibrium zero-temperature lattice constant for diamond Ni v007 view 5117
Equilibrium zero-temperature lattice constant for fcc Co v007 view 4580
Equilibrium zero-temperature lattice constant for fcc Cr v007 view 4580
Equilibrium zero-temperature lattice constant for fcc Fe v007 view 4517
Equilibrium zero-temperature lattice constant for fcc Mn v007 view 4802
Equilibrium zero-temperature lattice constant for fcc Ni v007 view 5086
Equilibrium zero-temperature lattice constant for sc Co v007 view 4486
Equilibrium zero-temperature lattice constant for sc Cr v007 view 5117
Equilibrium zero-temperature lattice constant for sc Fe v007 view 4138
Equilibrium zero-temperature lattice constant for sc Mn v007 view 4517
Equilibrium zero-temperature lattice constant for sc Ni v007 view 4580


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 muliplied 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 30736
Equilibrium lattice constants for hcp Cr v005 view 30957
Equilibrium lattice constants for hcp Fe v005 view 31968
Equilibrium lattice constants for hcp Mn v005 view 31084
Equilibrium lattice constants for hcp Ni v005 view 30515


Linear thermal expansion coefficient of cubic crystal structures v001

Creators: Mingjian Wen
Contributor: Mwen
Publication Year: 2019
DOI: https://doi.org/10.25950/fc69d82d

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 muliplied 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 bcc Cr at 293.15 K under a pressure of 0 MPa v001 view 17862190
Linear thermal expansion coefficient of bcc Fe at 293.15 K under a pressure of 0 MPa v001 view 75492593
Linear thermal expansion coefficient of fcc Ni at 293.15 K under a pressure of 0 MPa v001 view 61962266


Phonon dispersion relations for an fcc lattice v004

Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2019
DOI: https://doi.org/10.25950/64f4999b

Calculates the phonon dispersion relations for fcc lattices and records the results as curves.
Test Test Results Link to Test Results page Benchmark time
Usertime muliplied 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)
Phonon dispersion relations for fcc Ni v004 view 64663


Stacking and twinning fault energies of an fcc lattice at zero temperature and pressure v002

Creators: Subrahmanyam Pattamatta
Contributor: SubrahmanyamPattamatta
Publication Year: 2019
DOI: https://doi.org/10.25950/b4cfaf9a

Intrinsic and extrinsic stacking fault energies, unstable stacking fault energy, unstable twinning energy, stacking fault energy as a function of fractional displacement, and gamma surface for a monoatomic FCC lattice at zero temperature and pressure.
Test Test Results Link to Test Results page Benchmark time
Usertime muliplied 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)
Stacking and twinning fault energies for fcc Ni v002 view 27621516


High-symmetry surface energies in cubic lattices and broken bond model v004

Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2019
DOI: https://doi.org/10.25950/6c43a4e6

Calculates the surface energy of several high symmetry surfaces and produces a broken-bond model fit. In latex form, the fit equations are given by:

E_{FCC} (\vec{n}) = p_1 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c

E_{BCC} (\vec{n}) = p_1 (6 \left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.

In Python, these two fits take the following form:

def BrokenBondFCC(params, index):

import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)

return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]

def BrokenBondBCC(params, x, y, z):


import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)

return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]
Test Test Results Link to Test Results page Benchmark time
Usertime muliplied 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)
Broken-bond fit of high-symmetry surface energies in bcc Cr v004 view 30420
Broken-bond fit of high-symmetry surface energies in bcc Fe v004 view 45046
Broken-bond fit of high-symmetry surface energies in fcc Ni v004 view 67537


Errors

ElasticConstantsCubic__TD_011862047401_006

ElasticConstantsFirstStrainGradient__TD_361847723785_000

ElasticConstantsHexagonal__TD_612503193866_004

VacancyFormationEnergyRelaxationVolume__TD_647413317626_000

VacancyFormationMigration__TD_554849987965_000




Download Dependency

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MEAM_LAMMPS__MD_249792265679_000.txz Tar+XZ Linux and OS X archive
MEAM_LAMMPS__MD_249792265679_000.zip Zip Windows archive

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