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MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_002

Interatomic potential for Carbon (C), Iron (Fe).
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Title
A single sentence description.
MEAM potential for Fe-C developed by Liyanage et al. (2014) v002
Citations

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This panel provides information on past usage of this interatomic potential (IP) powered by the OpenKIM Deep Citation framework. The word cloud indicates typical applications of the potential. The bar chart shows citations per year of this IP (bars are divided into articles that used the IP (green) and those that did not (blue)). The complete list of articles that cited this IP is provided below along with the Deep Citation determination on usage. See the Deep Citation documentation for more information.

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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.
Structural, elastic, and thermal properties of cementite (Fe3C) were studied using a modified embedded atom method (MEAM) potential for iron-carbon (Fe-C) alloys. Previously developed Fe and C single-element potentials were used to develop a Fe-C alloy MEAM potential, using a statistics-based optimization scheme to reproduce structural and elastic properties of cementite, the interstitial energies of C in bcc Fe, and heat of formation of Fe-C alloys in L12 and B1 structures. The stability of cementite was investigated by molecular dynamics simulations at high temperatures. The nine single-crystal elastic constants for cementite were obtained by computing total energies for strained cells. Polycrystalline elastic moduli for cementite were calculated from the single-crystal elastic constants of cementite. The formation energies of (001), (010), and (100) surfaces of cementite were also calculated. The melting temperature and the variation of specific heat and volume with respect to temperature were investigated by performing a two-phase (solid/liquid) molecular dynamics simulation of cementite. The predictions of the potential are in good agreement with first-principles calculations and experiments.
Species
The supported atomic species.
C, Fe
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin NIST IPRP (https://www.ctcms.nist.gov/potentials/C.html#Fe-C)
Content Other Locations https://openkim.org/id/Sim_LAMMPS_MEAM_LiyanageSeongGonHouze_2014_FeC__SM_652425777808_000
Contributor Yaser Afshar
Maintainer Yaser Afshar
Developer Laalitha S. I. Liyanage
Seong-Gon Kim
Jeff Houze
Sungho Kim
Mark A. Tschopp
Michael I. Baskes
Mark F. Horstemeyer
Published on KIM 2023
How to Cite

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

[1] Liyanage LSI, Kim S-G, Houze J, Kim S, Tschopp MA, Baskes MI, et al. Structural, elastic, and thermal properties of cementite (\\mathrmFe_3C) calculated using a modified embedded atom method. Phys Rev B. 2014Mar;89:094102. doi:10.1103/PhysRevB.89.094102 — (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] Liyanage LSI, Kim S-G, Houze J, Kim S, Tschopp MA, Baskes MI, et al. MEAM potential for Fe-C developed by Liyanage et al. (2014) v002. OpenKIM; 2023. doi:10.25950/6f584d55

[3] Afshar Y, Hütter S, Rudd RE, Stukowski A, Tipton WW, Trinkle DR, et al. The modified embedded atom method (MEAM) potential v002. OpenKIM; 2023. doi:10.25950/ee5eba52

[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_075279800195_002
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_LiyanageKimHouze_2014_FeC__MO_075279800195_002
DOI 10.25950/6f584d55
https://doi.org/10.25950/6f584d55
https://commons.datacite.org/doi.org/10.25950/6f584d55
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_002
DriverMEAM_LAMMPS__MD_249792265679_002
KIM API Version2.2
Potential Type meam
Previous Version MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_001

(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
A vc-forces-numerical-derivative consistency
Forces computed by the model agree with numerical derivatives of the energy; see full description.
Results Files
N/A 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


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: C
Species: Fe


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: Fe


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: C
Species: Fe


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: C
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: C
Species: Fe


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: C


Cubic Crystal Basic Properties Table

Species: C

Species: Fe





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 6644
Cohesive energy versus lattice constant curve for bcc Fe v004 view 6992
Cohesive energy versus lattice constant curve for diamond C v004 view 7288
Cohesive energy versus lattice constant curve for diamond Fe v004 view 6883
Cohesive energy versus lattice constant curve for fcc C v004 view 7221
Cohesive energy versus lattice constant curve for fcc Fe v004 view 7215
Cohesive energy versus lattice constant curve for sc C v004 view 6972
Cohesive energy versus lattice constant curve for sc Fe v004 view 7068


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 32393
Elastic constants for bcc Fe at zero temperature v006 view 20976
Elastic constants for diamond C at zero temperature v001 view 113862
Elastic constants for diamond Fe at zero temperature v001 view 38541
Elastic constants for fcc C at zero temperature v006 view 21865
Elastic constants for fcc Fe at zero temperature v006 view 20300
Elastic constants for sc C at zero temperature v006 view 18332
Elastic constants for sc Fe at zero temperature v006 view 37326


Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001

Creators:
Contributor: ilia
Publication Year: 2023
DOI: https://doi.org/10.25950/e8a7ed84

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 CFe in AFLOW crystal prototype A6B23_cF116_225_e_acfh v001 view 1978772
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF16_227_c v001 view 221598
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF240_202_h2i v001 view 18186178
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cF4_225_a v001 view 114038
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF8_227_a v001 view 121916
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_206_c v001 view 82970
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_229_f v001 view 95412
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cI2_229_a v001 view 65890
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI8_214_a v001 view 99829
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP1_221_a v001 view 54847
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP20_221_gj v001 view 103216
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_bc2f v001 view 81645
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_e2f v001 view 54037
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP16_194_e3f v001 view 73105
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP2_191_c v001 view 54995
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_hP2_194_c v001 view 75682
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_bc v001 view 70381
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_f v001 view 63976
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP8_194_ef v001 view 65522
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR10_166_5c v001 view 112787
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR14_166_7c v001 view 130529
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR2_166_c v001 view 66921
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR4_166_2c v001 view 69130
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR60_166_2h4i v001 view 6940867
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_mC16_12_4i v001 view 75461
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_mn v001 view 274973
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_pq v001 view 115437
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_65_gh v001 view 90332
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oI120_71_lmn6o v001 view 2364838
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oP16_62_4c v001 view 87903
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_tI8_139_h v001 view 62209
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_tP28_136_f2ij v001 view 75976
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB2_hP3_191_a_c v001 view 53743
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB2_oP12_62_c_2c v001 view 88492
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB3_hP8_182_c_g v001 view 81277
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB3_oP16_62_c_cd v001 view 109326
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB3_tI32_82_g_3g v001 view 181843
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB4_cP5_215_a_e v001 view 58823
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB4_mP10_11_e_4e v001 view 94529
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB4_tI10_87_a_h v001 view 49326


Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002

Creators:
Contributor: ilia
Publication Year: 2024
DOI: https://doi.org/10.25950/2f2c4ad3

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 CFe in AFLOW crystal prototype A2B5_mC28_15_f_e2f v002 view 94543
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype A3B7_hP20_186_c_b2c v002 view 70234


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 10251292
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in bcc Fe v001 view 29862487
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in bcc Fe v001 view 15495848
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in bcc Fe v001 view 64660517


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 965


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 17743
Equilibrium zero-temperature lattice constant for bcc Fe v007 view 19942
Equilibrium zero-temperature lattice constant for diamond C v007 view 19289
Equilibrium zero-temperature lattice constant for diamond Fe v007 view 20688
Equilibrium zero-temperature lattice constant for fcc C v007 view 18847
Equilibrium zero-temperature lattice constant for fcc Fe v007 view 23940
Equilibrium zero-temperature lattice constant for sc C v007 view 16270
Equilibrium zero-temperature lattice constant for sc Fe v007 view 19594


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 160658
Equilibrium lattice constants for hcp Fe v005 view 160125


Linear thermal expansion coefficient of cubic crystal structures v002

Creators:
Contributor: mjwen
Publication Year: 2024
DOI: https://doi.org/10.25950/9d9822ec

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 Fe at 293.15 K under a pressure of 0 MPa v002 view 1877323
Linear thermal expansion coefficient of diamond C at 293.15 K under a pressure of 0 MPa v002 view 11460650


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 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)
Broken-bond fit of high-symmetry surface energies in bcc Fe v004 view 69871


Monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals v001

Creators:
Contributor: efuem
Publication Year: 2023
DOI: https://doi.org/10.25950/fca89cea

Computes the monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals.
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)
Monovacancy formation energy and relaxation volume for bcc Fe view 367514


Vacancy formation and migration energies for cubic and hcp monoatomic crystals v001

Creators:
Contributor: efuem
Publication Year: 2023
DOI: https://doi.org/10.25950/c27ba3cd

Computes the monovacancy formation and migration energies for cubic and hcp monoatomic crystals.
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)
Vacancy formation and migration energy for bcc Fe view 4161620


ElasticConstantsHexagonal__TD_612503193866_004

EquilibriumCrystalStructure__TD_457028483760_000

EquilibriumCrystalStructure__TD_457028483760_001

EquilibriumCrystalStructure__TD_457028483760_002

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003

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

No Driver
Verification Check Error Categories Link to Error page
DimerContinuityC1__VC_303890932454_005 other view




This Model requires a Model Driver. Archives for the Model Driver MEAM_LAMMPS__MD_249792265679_002 appear below.


MEAM_LAMMPS__MD_249792265679_002.txz Tar+XZ Linux and OS X archive
MEAM_LAMMPS__MD_249792265679_002.zip Zip Windows archive
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