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EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000

Interatomic potential for Chromium (Cr), Cobalt (Co), Copper (Cu), Iron (Fe), Nickel (Ni).
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Title
A single sentence description.
EAM potential (LAMMPS cubic hermite tabulation) for FeNiCrCoCu developed by Deluigi et al. (2021) v000
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.
High Entropy Alloys (HEA) attract attention as possible radiation resistant materials, a feature observed in some experiments that has been attributed to several unique properties of HEA, in particular to the disorder-induced reduced thermal conductivity and to the peculiar defect properties originating from the chemical complexity. To explore the origin of such behavior we study the early stages (less than 0.1 ns), of radiation damage response of a HEA using molecular dynamics simulations of collision cascades induced by primary knock-on atoms (PKA) with 10, 20 and 40 keV, at room temperature, on an idealized model equiatomic quinary fcc FeNiCrCoCu alloy, the corresponding "Average Atom" (AA) material, and on pure Ni. We include accurate corrections to describe short-range atomic interactions during the cascade. In all cases the average number of defects in the HEA is lower than for pure Ni, which has been previously used to help claiming that HEA is radiation resistant. However, simulated defect evolution during primary damage, including the number of surviving Frenkel Pairs, and the defect cluster size distributions are nearly the same in all cases, within our statistical uncertainty. The number of surviving FP in the alloy is predicted fairly well by analytical models of defect production in pure materials. All of this indicates that the origin of radiation resistance in HEAs as observed in experiments may not be related to a reduction in primary damage due to chemical disorder, but is probably caused by longer-time defect evolution.

Notes: This is a modified version of 2018--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Cu that adds the ZBL correction at shorter interatomic distances making it suitable for radiation studies.
Species
The supported atomic species.
Co, Cr, Cu, Fe, Ni
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin https://www.ctcms.nist.gov/potentials/entry/2021--Deluigi-O-R-Pasianot-R-C-Valencia-F-J-et-al--Fe-Ni-Cr-Co-Cu/
Contributor D. R. Tramontina
Maintainer D. R. Tramontina
Developer O.R. Deluigi
Roberto C Pasianot
Felipe J. Valencia
A. Caro
Diana Farkas
Eduardo Bringa
Published on KIM 2021
How to Cite

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

[1] Deluigi OR, Pasianot RC, Valencia FJ, Caro A, Farkas D, Bringa EM. Simulations of primary damage in a High Entropy Alloy: Probing enhanced radiation resistance. Acta Materialia. 2021;213:116951. doi:10.1016/j.actamat.2021.116951 — (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] Deluigi OR, Pasianot RC, Valencia FJ, Caro A, Farkas D, Bringa E. EAM potential (LAMMPS cubic hermite tabulation) for FeNiCrCoCu developed by Deluigi et al. (2021) v000. OpenKIM; 2021. doi:10.25950/23f4f7cf

[3] Foiles SM, Baskes MI, Daw MS, Plimpton SJ. EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005. OpenKIM; 2018. doi:10.25950/68defa36

[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_657255834688_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.
EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000
DOI 10.25950/23f4f7cf
https://doi.org/10.25950/23f4f7cf
https://commons.datacite.org/doi.org/10.25950/23f4f7cf
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 EAM_Dynamo__MD_120291908751_005
DriverEAM_Dynamo__MD_120291908751_005
KIM API Version2.2
Potential Type eam

(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: Ni
Species: Cu
Species: Co
Species: Fe
Species: Cr


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: Cu
Species: Cr
Species: Ni
Species: Co
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: Co
Species: Ni
Species: Cr
Species: Fe
Species: Cu


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: Ni
Species: Cr
Species: Cu
Species: Fe
Species: Co


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: Cu
Species: Ni
Species: Co
Species: Cr


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: Cu
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
Species: Cu


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: Cu
Species: Cr
Species: Co
Species: Fe
Species: Ni


Cubic Crystal Basic Properties Table

Species: Co

Species: Cr

Species: Cu

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 Co v004 view 13232
Cohesive energy versus lattice constant curve for bcc Cr v004 view 12561
Cohesive energy versus lattice constant curve for bcc Cu v004 view 10065
Cohesive energy versus lattice constant curve for bcc Fe v004 view 8951
Cohesive energy versus lattice constant curve for bcc Ni v004 view 19195
Cohesive energy versus lattice constant curve for diamond Co v004 view 10682
Cohesive energy versus lattice constant curve for diamond Cr v004 view 10125
Cohesive energy versus lattice constant curve for diamond Cu v004 view 10095
Cohesive energy versus lattice constant curve for diamond Fe v004 view 13045
Cohesive energy versus lattice constant curve for diamond Ni v004 view 16511
Cohesive energy versus lattice constant curve for fcc Co v004 view 9270
Cohesive energy versus lattice constant curve for fcc Cr v004 view 9658
Cohesive energy versus lattice constant curve for fcc Cu v004 view 10294
Cohesive energy versus lattice constant curve for fcc Fe v004 view 8862
Cohesive energy versus lattice constant curve for fcc Ni v004 view 9638
Cohesive energy versus lattice constant curve for sc Co v004 view 11411
Cohesive energy versus lattice constant curve for sc Cr v004 view 11485
Cohesive energy versus lattice constant curve for sc Cu v004 view 9986
Cohesive energy versus lattice constant curve for sc Fe v004 view 9140
Cohesive energy versus lattice constant curve for sc Ni v004 view 13381


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 Co at zero temperature v006 view 20379
Elastic constants for bcc Cr at zero temperature v006 view 12486
Elastic constants for bcc Cu at zero temperature v006 view 12262
Elastic constants for bcc Fe at zero temperature v006 view 12747
Elastic constants for bcc Ni at zero temperature v006 view 15095
Elastic constants for fcc Co at zero temperature v006 view 38034
Elastic constants for fcc Cr at zero temperature v006 view 37606
Elastic constants for fcc Cu at zero temperature v006 view 18052
Elastic constants for fcc Fe at zero temperature v006 view 17664
Elastic constants for fcc Ni at zero temperature v006 view 38859
Elastic constants for sc Co at zero temperature v006 view 29706
Elastic constants for sc Cr at zero temperature v006 view 26612
Elastic constants for sc Cu at zero temperature v006 view 16779
Elastic constants for sc Fe at zero temperature v006 view 40729
Elastic constants for sc Ni at zero temperature v006 view 17445


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 Co in AFLOW crystal prototype A_cF4_225_a v001 view 81277
Equilibrium crystal structure and energy for Cr in AFLOW crystal prototype A_cF4_225_a v001 view 87167
Equilibrium crystal structure and energy for Cu in AFLOW crystal prototype A_cF4_225_a v001 view 62062
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cF4_225_a v001 view 142161
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_cF4_225_a v001 view 79363
Equilibrium crystal structure and energy for Cr in AFLOW crystal prototype A_cI2_229_a v001 view 76124
Equilibrium crystal structure and energy for Cu in AFLOW crystal prototype A_cI2_229_a v001 view 67363
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cI2_229_a v001 view 69719
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_cI2_229_a v001 view 58381
Equilibrium crystal structure and energy for Cr in AFLOW crystal prototype A_cP8_223_ac v001 view 113523
Equilibrium crystal structure and energy for Co in AFLOW crystal prototype A_hP2_194_c v001 view 66038
Equilibrium crystal structure and energy for Cr in AFLOW crystal prototype A_hP2_194_c v001 view 71927
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_hP2_194_c v001 view 61473
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_hP2_194_c v001 view 66921
Equilibrium crystal structure and energy for Co in AFLOW crystal prototype A_tI2_139_a v001 view 74798
Equilibrium crystal structure and energy for Co in AFLOW crystal prototype A_tP28_136_f2ij v001 view 108958
Equilibrium crystal structure and energy for Cr in AFLOW crystal prototype A_tP28_136_f2ij v001 view 282555
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_tP28_136_f2ij v001 view 107707
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype AB2_cF24_227_a_d v001 view 310384
Equilibrium crystal structure and energy for CrNi in AFLOW crystal prototype AB2_cF24_227_a_d v001 view 248027
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB2_cF24_227_a_d v001 view 256788
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype AB3_cF16_225_a_bc v001 view 132959
Equilibrium crystal structure and energy for CrNi in AFLOW crystal prototype AB3_cF16_225_a_bc v001 view 118235
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB3_cF16_225_a_bc v001 view 112713
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype AB3_cP4_221_a_c v001 view 85326
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB3_cP4_221_a_c v001 view 72074
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB3_tI8_139_a_bd v001 view 61768
Equilibrium crystal structure and energy for CoFe in AFLOW crystal prototype AB7_cI16_229_a_bc v001 view 84516
Equilibrium crystal structure and energy for CoCr in AFLOW crystal prototype AB_cP2_221_a_b v001 view 88786
Equilibrium crystal structure and energy for CoFe in AFLOW crystal prototype AB_cP2_221_a_b v001 view 90700
Equilibrium crystal structure and energy for CoNi in AFLOW crystal prototype AB_cP2_221_a_b v001 view 90185
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB_tP2_123_a_d v001 view 67363


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 CrFe in AFLOW crystal prototype A2B_cF24_227_c_b v002 view 287414
Equilibrium crystal structure and energy for CrNi in AFLOW crystal prototype A2B_cF24_227_c_b v002 view 206402
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype A2B_cF24_227_c_b v002 view 218250
Equilibrium crystal structure and energy for CoFe in AFLOW crystal prototype A3B13_tP16_123_abc_defr v002 view 65985
Equilibrium crystal structure and energy for CoFe in AFLOW crystal prototype A3B5_cI16_229_b_ac v002 view 98067
Equilibrium crystal structure and energy for CrNi in AFLOW crystal prototype A3B_cF16_225_ac_b v002 view 113449
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype A3B_cF16_225_ac_b v002 view 106998
Equilibrium crystal structure and energy for CoCr in AFLOW crystal prototype A3B_cP4_221_c_a v002 view 99535
Equilibrium crystal structure and energy for CoFe in AFLOW crystal prototype A3B_cP4_221_c_a v002 view 82573
Equilibrium crystal structure and energy for CoNi in AFLOW crystal prototype A3B_cP4_221_c_a v002 view 73473
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype A3B_cP4_221_c_a v002 view 73252
Equilibrium crystal structure and energy for CrNi in AFLOW crystal prototype A3B_cP4_221_c_a v002 view 71559
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype A3B_cP4_221_c_a v002 view 72547
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype A3B_tI8_139_ad_b v002 view 59849
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype A3B_tI8_139_ad_b v002 view 80173
Equilibrium crystal structure and energy for CoFe in AFLOW crystal prototype A5B11_tP16_123_aef_bcdr v002 view 80568
Equilibrium crystal structure and energy for CoFe in AFLOW crystal prototype A7B9_cP16_221_acd_bg v002 view 91363
Equilibrium crystal structure and energy for CoFe in AFLOW crystal prototype AB15_cP16_221_a_bcdg v002 view 95707


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 110 symmetric tilt grain boundary in bcc Fe v000 view 38330189
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in bcc Fe v000 view 106093965
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Fe v000 view 30978101


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 11819826
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in bcc Fe v001 view 22221268
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Cu v001 view 12519143
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Fe v001 view 8018276
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Ni v001 view 11681194
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Cu v001 view 36150225
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Ni v001 view 39396839
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Cu v001 view 12553871
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Fe v001 view 27280793
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Ni v001 view 13108032
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Cu v001 view 76651322
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Fe v001 view 90490266
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Ni v001 view 77399222


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 Co v007 view 8125
Equilibrium zero-temperature lattice constant for bcc Cr v007 view 12442
Equilibrium zero-temperature lattice constant for bcc Cu v007 view 12353
Equilibrium zero-temperature lattice constant for bcc Fe v007 view 9281
Equilibrium zero-temperature lattice constant for bcc Ni v007 view 7678
Equilibrium zero-temperature lattice constant for diamond Co v007 view 12552
Equilibrium zero-temperature lattice constant for diamond Cr v007 view 12442
Equilibrium zero-temperature lattice constant for diamond Cu v007 view 9132
Equilibrium zero-temperature lattice constant for diamond Fe v007 view 9653
Equilibrium zero-temperature lattice constant for diamond Ni v007 view 8684
Equilibrium zero-temperature lattice constant for fcc Co v007 view 8833
Equilibrium zero-temperature lattice constant for fcc Cr v007 view 7753
Equilibrium zero-temperature lattice constant for fcc Cu v007 view 12015
Equilibrium zero-temperature lattice constant for fcc Fe v007 view 11547
Equilibrium zero-temperature lattice constant for fcc Ni v007 view 8200
Equilibrium zero-temperature lattice constant for sc Co v007 view 9020
Equilibrium zero-temperature lattice constant for sc Cr v007 view 6933
Equilibrium zero-temperature lattice constant for sc Cu v007 view 7827
Equilibrium zero-temperature lattice constant for sc Fe v007 view 11090
Equilibrium zero-temperature lattice constant for sc Ni v007 view 8013


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 Co v005 view 147746
Equilibrium lattice constants for hcp Cr v005 view 149876
Equilibrium lattice constants for hcp Cu v005 view 172793
Equilibrium lattice constants for hcp Fe v005 view 167252
Equilibrium lattice constants for hcp Ni v005 view 162538


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 Cu at 293.15 K under a pressure of 0 MPa v001 view 17169980


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 Cr at 293.15 K under a pressure of 0 MPa v002 view 381208
Linear thermal expansion coefficient of bcc Fe at 293.15 K under a pressure of 0 MPa v002 view 590142
Linear thermal expansion coefficient of fcc Ni at 293.15 K under a pressure of 0 MPa v002 view 709859


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 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)
Phonon dispersion relations for fcc Cu v004 view 124566
Phonon dispersion relations for fcc Ni v004 view 121106


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 Cu v002 view 12176918
Stacking and twinning fault energies for fcc Ni v002 view 12386251


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 Cr v004 view 252330
Broken-bond fit of high-symmetry surface energies in bcc Fe v004 view 224974
Broken-bond fit of high-symmetry surface energies in fcc Cu v004 view 146584
Broken-bond fit of high-symmetry surface energies in fcc Ni v004 view 151766


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 Cr view 464766
Monovacancy formation energy and relaxation volume for bcc Fe view 1497735
Monovacancy formation energy and relaxation volume for fcc Cu view 387170
Monovacancy formation energy and relaxation volume for fcc Ni view 339243
Monovacancy formation energy and relaxation volume for hcp Co view 434508


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 Cr view 4629183
Vacancy formation and migration energy for bcc Fe view 4486654
Vacancy formation and migration energy for fcc Cu view 1559650
Vacancy formation and migration energy for fcc Ni view 1655946
Vacancy formation and migration energy for hcp Co view 3969838


ElasticConstantsCubic__TD_011862047401_006

ElasticConstantsHexagonal__TD_612503193866_004

EquilibriumCrystalStructure__TD_457028483760_000

EquilibriumCrystalStructure__TD_457028483760_001

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003

PhononDispersionCurve__TD_530195868545_004

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