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MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_001

Interatomic potential for Chromium (Cr), Iron (Fe), Nickel (Ni).
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Title
A single sentence description.
MEAM Potential for the Ni-Cr-Fe system developed by Wu, Lee, and Su (2017) v001
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.
A semi-empirical interatomic potential formalism, the second-nearest-neighbor modified embedded-atom method (2NN MEAM), has been applied to obtaining interatomic potentials for the Ni-Cr-Fe system. The potential parameters were determined by fitting the experimental data on the enthalpy of formation or mixing, lattice parameter and elastic constant.
Species
The supported atomic species.
Cr, Fe, 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 Jaemin Wang
Maintainer Jaemin Wang
Developer Changjun Wu
Byeong-Joo Lee
Xuping Su
Published on KIM 2021
How to Cite

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

[1] Wu C, Lee B-J, Su X. Modified embedded-atom interatomic potential for Fe-Ni, Cr-Ni and Fe-Cr-Ni systems. Calphad. 2017;57:98–106. doi:10.1016/j.calphad.2017.03.007

[2] MEAM Potential for the Ni-Cr-Fe system developed by Wu, Lee, and Su (2017) v001. OpenKIM; 2021. doi:10.25950/9354c995

[3] Modified embedded atom method (MEAM) Model Driver v001. OpenKIM; 2021. doi:10.25950/773efb8e

[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_912636107108_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.
MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_001
DOI 10.25950/9354c995
https://doi.org/10.25950/9354c995
https://search.datacite.org/works/10.25950/9354c995
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_001
DriverMEAM_LAMMPS__MD_249792265679_001
KIM API Version2.2
Potential Type meam
Previous Version MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_000

(Click here to learn more about Verification Checks)

Grade Name Category Brief Description Full Results Aux File(s)
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-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
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


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: 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: Fe
Species: Ni
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: Fe
Species: Cr


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


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: Fe
Species: Ni


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: Fe
Species: Ni


Cubic Crystal Basic Properties Table

Species: Cr

Species: Fe

Species: Ni





Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003

Creators:
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 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 Cr v004 view 15138
Cohesive energy versus lattice constant curve for bcc Fe v004 view 23146
Cohesive energy versus lattice constant curve for bcc Ni v004 view 15466
Cohesive energy versus lattice constant curve for diamond Cr v003 view 14233
Cohesive energy versus lattice constant curve for diamond Fe v004 view 40887
Cohesive energy versus lattice constant curve for diamond Ni v004 view 27693
Cohesive energy versus lattice constant curve for fcc Fe v004 view 15247
Cohesive energy versus lattice constant curve for fcc Ni v004 view 15585
Cohesive energy versus lattice constant curve for sc Fe v004 view 20351
Cohesive energy versus lattice constant curve for sc Ni v004 view 20686


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 Cr at zero temperature v006 view 53201
Elastic constants for bcc Fe at zero temperature v006 view 53241
Elastic constants for bcc Ni at zero temperature v006 view 54017
Elastic constants for diamond Cr at zero temperature v001 view 134361
Elastic constants for diamond Ni at zero temperature v001 view 128791
Elastic constants for fcc Ni at zero temperature v006 view 54335
Elastic constants for sc Fe at zero temperature v006 view 53698
Elastic constants for sc Ni at zero temperature v006 view 73401


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 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)
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in bcc Fe v000 view 11291883


Relaxed energy as a function of tilt angle for a symmetric tilt grain boundary within a cubic crystal v003

Creators:
Contributor: brunnels
Publication Year: 2022
DOI: https://doi.org/10.25950/2c59c9d6

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 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)
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in bcc Fe v001 view 15432695
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in bcc Fe v001 view 31486559
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in bcc Fe v001 view 99483664
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Fe v001 view 32573939
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Ni v001 view 33443681
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Fe v001 view 308927481
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Ni v001 view 118872670
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Fe v001 view 113605503
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Ni v001 view 62126684
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Fe v001 view 355556207
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Ni v001 view 258974317


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 Cr v007 view 27899
Equilibrium zero-temperature lattice constant for bcc Fe v007 view 26894
Equilibrium zero-temperature lattice constant for bcc Ni v007 view 26068
Equilibrium zero-temperature lattice constant for diamond Cr v007 view 29530
Equilibrium zero-temperature lattice constant for diamond Fe v007 view 27411
Equilibrium zero-temperature lattice constant for diamond Ni v007 view 27232
Equilibrium zero-temperature lattice constant for fcc Fe v007 view 26824
Equilibrium zero-temperature lattice constant for fcc Ni v007 view 26615
Equilibrium zero-temperature lattice constant for sc Fe v007 view 25611
Equilibrium zero-temperature lattice constant for sc Ni v007 view 24766


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 Cr v005 view 838319
Equilibrium lattice constants for hcp Fe v005 view 834967


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 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)
Linear thermal expansion coefficient of bcc Cr at 293.15 K under a pressure of 0 MPa v001 view 19258161
Linear thermal expansion coefficient of bcc Fe at 293.15 K under a pressure of 0 MPa v001 view 29348846
Linear thermal expansion coefficient of fcc Ni at 293.15 K under a pressure of 0 MPa v001 view 55826510


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 110 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 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 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

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003

LatticeConstantCubicEnergy__TD_475411767977_007

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

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

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