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MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_001

Interatomic potential for Carbon (C), Copper (Cu).
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Title
A single sentence description.
MEAM potential for Cu-C composites developed by Agrawal and Mirzaeifar (2021) 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 2NN MEAM (second nearest-neighbor modified embedded atomic method) potential for the copper and carbon atom interaction is developed. Since crystal structures like B1 or B2 are not experimentally available for the Cu-C system, first-principle calculations are used to determine the reference structure and its elastic constants in this work. The B1 and B2 structure of Cu-C has positive formation energy, but B1 is dynamically stable. Accordingly, the B1 crystal structure is used as the reference structure for the Cu-C system to develop the interatomic potential. The current potential agrees reasonably well for phonon dispersion frequencies, stacking fault energies, and the atomic forces with the available experimental data and first-principle calculations. This potential is utilized to study the mechanical properties of copper-graphene composites subjected to uniaxial loading. Our results show that adding graphene to a defect-free Cu crystal weakens the metallic matrix's mechanical properties. However, when the graphene is embedded into a Cu matrix with some defects, it can significantly improve the polycrystalline Cu's mechanical properties.
Species
The supported atomic species.
C, Cu
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin Files are provided by Arpit Agrawal and Reza Mirzaeifar (Virginia Tech) on Jan 27, 2021, and posted with their permission.
Contributor Yaser Afshar
Maintainer Yaser Afshar
Developer Arpit Agrawal
Reza Mirzaeifar
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_028979335952_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_AgrawalMirzaeifar_2021_CuC__MO_028979335952_001
DOI 10.25950/ba346aba
https://doi.org/10.25950/ba346aba
https://commons.datacite.org/doi.org/10.25950/ba346aba
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_AgrawalMirzaeifar_2021_CuC__MO_028979335952_000

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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
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-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: Cu
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: C
Species: Cu


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: Cu
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: Cu
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: Cu
Species: C


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: C
Species: Cu


Cubic Crystal Basic Properties Table

Species: C

Species: Cu





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 5926
Cohesive energy versus lattice constant curve for bcc Cu v004 view 5600
Cohesive energy versus lattice constant curve for diamond C v004 view 6405
Cohesive energy versus lattice constant curve for diamond Cu v004 view 4655
Cohesive energy versus lattice constant curve for fcc C v004 view 5522
Cohesive energy versus lattice constant curve for fcc Cu v004 view 4496
Cohesive energy versus lattice constant curve for sc C v004 view 5522
Cohesive energy versus lattice constant curve for sc Cu v004 view 7193


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 20638
Elastic constants for bcc Cu at zero temperature v006 view 32702
Elastic constants for diamond C at zero temperature v001 view 36999
Elastic constants for diamond Cu at zero temperature v001 view 35209
Elastic constants for fcc C at zero temperature v006 view 40470
Elastic constants for fcc Cu at zero temperature v006 view 22438
Elastic constants for sc C at zero temperature v006 view 19932
Elastic constants for sc Cu at zero temperature v006 view 20111


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 308323
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF240_202_h2i v000 view 28608264
Equilibrium crystal structure and energy for Cu in AFLOW crystal prototype A_cF4_225_a v000 view 78038
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF8_227_a v000 view 126775
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_229_f v000 view 116026
Equilibrium crystal structure and energy for Cu in AFLOW crystal prototype A_cI2_229_a v000 view 64418
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI8_214_a v000 view 98210
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP1_221_a v000 view 72516
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP20_221_gj v000 view 119781
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_bc2f v000 view 88197
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_e2f v000 view 81203
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP16_194_e3f v000 view 85253
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP2_191_c v000 view 92835
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_bc v000 view 67878
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_f v000 view 76860
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR10_166_5c v000 view 100566
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR14_166_7c v000 view 262752
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR2_166_c v000 view 46749
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR60_166_2h4i v000 view 6667293
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_mC16_12_4i v000 view 94756
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_pq v000 view 98946
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_65_gh v000 view 73473
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_67_m v000 view 73915
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oI120_71_lmn6o v000 view 2757382
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oP16_62_4c v000 view 58602
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_tI8_139_h v000 view 68777


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 fcc Cu v001 view 35583486
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Cu v001 view 244597724
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Cu v001 view 102133890
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Cu v001 view 383458510


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 1044


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 16461
Equilibrium zero-temperature lattice constant for bcc Cu v007 view 15844
Equilibrium zero-temperature lattice constant for diamond C v007 view 17296
Equilibrium zero-temperature lattice constant for diamond Cu v007 view 16769
Equilibrium zero-temperature lattice constant for fcc C v007 view 10101
Equilibrium zero-temperature lattice constant for fcc Cu v007 view 9952
Equilibrium zero-temperature lattice constant for sc C v007 view 15914
Equilibrium zero-temperature lattice constant for sc Cu v007 view 15506


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 Cu v005 view 240534


ElasticConstantsHexagonal__TD_612503193866_004
Test Error Categories Link to Error page
Elastic constants for hcp Cu at zero temperature v004 other view

EquilibriumCrystalStructure__TD_457028483760_000

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_002

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

LinearThermalExpansionCoeffCubic__TD_522633393614_001

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

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

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

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