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MEAM_LAMMPS_JeongLee_2020_PtC__MO_716623333967_001

Interatomic potential for Carbon (C), Platinum (Pt).
Use this Potential

Title
A single sentence description.
MEAM Potential for the Pt-C system developed by Jeong, and Lee (2020) 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.
The Pt-C binary system's interatomic potential has been developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. This potential can reproduce various alloy systems' fundamental properties in reasonable agreement with the experimental data and first-principles calculations.
Species
The supported atomic species.
C, Pt
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 Yaser Afshar
Maintainer Yaser Afshar
Developer Ga-Un Jeong
Byeong-Joo Lee
Published on KIM 2021
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
MO_716623333967_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_JeongLee_2020_PtC__MO_716623333967_001
DOI 10.25950/c256ed4d
https://doi.org/10.25950/c256ed4d
https://commons.datacite.org/doi.org/10.25950/c256ed4d
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_JeongLee_2020_PtC__MO_716623333967_000

(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
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-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


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: Pt
Species: C


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: Pt
Species: C


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: Pt
Species: C


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.

Species: Pt
Species: C


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: C
Species: Pt


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: Pt


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: Pt
Species: C


Cubic Crystal Basic Properties Table

Species: C

Species: Pt





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 C v004 view 4547
Cohesive energy versus lattice constant curve for bcc Pt v004 view 3382
Cohesive energy versus lattice constant curve for diamond C v004 view 3690
Cohesive energy versus lattice constant curve for diamond Pt v004 view 3441
Cohesive energy versus lattice constant curve for fcc C v004 view 3441
Cohesive energy versus lattice constant curve for fcc Pt v004 view 4049
Cohesive energy versus lattice constant curve for sc C v004 view 3481
Cohesive energy versus lattice constant curve for sc Pt v004 view 3451


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 C at zero temperature v006 view 19643
Elastic constants for bcc Pt at zero temperature v006 view 19136
Elastic constants for diamond C at zero temperature v001 view 80105
Elastic constants for fcc C at zero temperature v006 view 29659
Elastic constants for fcc Pt at zero temperature v006 view 18500
Elastic constants for sc C at zero temperature v006 view 18032
Elastic constants for sc Pt at zero temperature v006 view 17644


Equilibrium structure and energy for a crystal structure at zero temperature and pressure v000

Creators:
Contributor: ilia
Publication Year: 2023
DOI: https://doi.org/10.25950/53ef2ea4

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 C in AFLOW crystal prototype A_cF16_227_c v000 view 293378
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF240_202_h2i v000 view 15346929
Equilibrium crystal structure and energy for Pt in AFLOW crystal prototype A_cF4_225_a v000 view 85179
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF8_227_a v000 view 133106
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_206_c v000 view 89302
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_229_f v000 view 106897
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI8_214_a v000 view 94308
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP1_221_a v000 view 58160
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP20_221_gj v000 view 116320
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_bc2f v000 view 71265
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_e2f v000 view 78185
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP16_194_e3f v000 view 84516
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP2_191_c v000 view 91692
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_bc v000 view 61988
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_f v000 view 66907
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP8_194_ef v000 view 66774
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR10_166_5c v000 view 130979
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR14_166_7c v000 view 151069
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR2_166_c v000 view 60074
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR4_166_2c v000 view 43142
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR60_166_2h4i v000 view 2550803
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_pq v000 view 88197
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_65_gh v000 view 82741
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_tI8_139_h v000 view 61399
Equilibrium crystal structure and energy for CPt in AFLOW crystal prototype AB_cF8_216_a_c v000 view 170077
Equilibrium crystal structure and energy for CPt in AFLOW crystal prototype AB_cF8_225_a_b v000 view 100492
Equilibrium crystal structure and energy for CPt in AFLOW crystal prototype AB_cP2_221_a_b v000 view 90480
Equilibrium crystal structure and energy for CPt in AFLOW crystal prototype AB_hP2_187_a_d v000 view 61768


Cohesive energy and equilibrium lattice constant of hexagonal 2D crystalline layers v002

Creators: Ilia Nikiforov
Contributor: ilia
Publication Year: 2019
DOI: https://doi.org/10.25950/dd36239b

Given atomic species and structure type (graphene-like, 2H, or 1T) of a 2D hexagonal monolayer crystal, as well as an initial guess at the lattice spacing, this Test Driver calculates the equilibrium lattice spacing and cohesive energy using Polak-Ribiere conjugate gradient minimization in LAMMPS
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 and equilibrium lattice constant of graphene v002 view 845


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 C v007 view 13626
Equilibrium zero-temperature lattice constant for bcc Pt v007 view 12781
Equilibrium zero-temperature lattice constant for diamond C v007 view 13119
Equilibrium zero-temperature lattice constant for diamond Pt v007 view 13089
Equilibrium zero-temperature lattice constant for fcc C v007 view 13825
Equilibrium zero-temperature lattice constant for fcc Pt v007 view 14074
Equilibrium zero-temperature lattice constant for sc C v007 view 13666
Equilibrium zero-temperature lattice constant for sc Pt v007 view 12681


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 C v005 view 154879
Equilibrium lattice constants for hcp Pt v005 view 140308


Linear thermal expansion coefficient of cubic crystal structures v001

Creators: Mingjian Wen
Contributor: mjwen
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 fcc Pt at 293.15 K under a pressure of 0 MPa v001 view 39187409


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

Creators:
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 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)
Stacking and twinning fault energies for fcc Pt v002 view 20767984


ElasticConstantsCubic__TD_011862047401_006
Test Error Categories Link to Error page
Elastic constants for diamond Pt at zero temperature v001 other view

ElasticConstantsHexagonal__TD_612503193866_004

EquilibriumCrystalStructure__TD_457028483760_000

LinearThermalExpansionCoeffCubic__TD_522633393614_001

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

SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004
Test Error Categories Link to Error page
Broken-bond fit of high-symmetry surface energies in fcc Pt v004 other view

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




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