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EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000

Interatomic potential for Chromium (Cr), Iron (Fe), Nickel (Ni).
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Title
A single sentence description.
EAM potential (LAMMPS cubic hermite tabulation) for the Fe-Ni-Cr system developed by Bonny, Castin and Terentyev (2013) 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.
EAM potential for the ternary Fe-Ni-Cr system developed by Bonny, Castin and Terentyev (2013) to model the production and evolution of radiation defects. Special attention has been drawn to the Fe10Ni20Cr alloy, whose properties were ensured to be close to those of 316L austenitic stainless steels. The potential is extensively benchmarked against density functional theory calculations and the potential developed in earlier work by Bonny et al.. As a first validation, the potential is used in AKMC simulations to simulate thermal annealing experiments in order to determine the self-diffusion coefficients of the components in FeNiCr alloys around the Fe10Ni20Cr composition. The results from these simulations are consistent with experiments, i.e., D_Cr > D_Ni > D_Fe.
Species
The supported atomic species.
Cr, Fe, Ni
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin NIST IPRP (https://www.ctcms.nist.gov/potentials/Fe.html#Fe-Ni-Cr)
Contributor Ellad B. Tadmor
Maintainer Ellad B. Tadmor
Developer Giovanni Bonny
N. Castin
D. Terentyev
Published on KIM 2018
How to Cite

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

[1] Bonny G, Castin N, Terentyev D. Interatomic potential for studying ageing under irradiation in stainless steels: the FeNiCr model alloy. Modelling and Simulation in Materials Science and Engineering. 2013;21(8):085004. doi:10.1088/0965-0393/21/8/085004 — (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] Bonny G, Castin N, Terentyev D. EAM potential (LAMMPS cubic hermite tabulation) for the Fe-Ni-Cr system developed by Bonny, Castin and Terentyev (2013) v000. OpenKIM; 2018. doi:10.25950/3e7879ea

[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_763197941039_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_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000
DOI 10.25950/3e7879ea
https://doi.org/10.25950/3e7879ea
https://commons.datacite.org/doi.org/10.25950/3e7879ea
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 Version2.0
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
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: Ni
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: Fe
Species: Cr
Species: Ni


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: Fe
Species: Cr
Species: Ni


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: 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: Cr
Species: Fe
Species: Ni


FCC Stacking Fault Energies

This bar chart plot shows the intrinsic and extrinsic stacking fault energies as well as the unstable stacking and unstable twinning energies for face-centered cubic (fcc) predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

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


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: Cr
Species: Fe
Species: Ni


Cubic Crystal Basic Properties Table

Species: Cr

Species: Fe

Species: Ni





Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003

Creators:
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/64cb38c5

This Test Driver uses LAMMPS to compute the cohesive energy of a given monoatomic cubic lattice (fcc, bcc, sc, or diamond) at a variety of lattice spacings. The lattice spacings range from a_min (=a_min_frac*a_0) to a_max (=a_max_frac*a_0) where a_0, a_min_frac, and a_max_frac are read from stdin (a_0 is typically approximately equal to the equilibrium lattice constant). The precise scaling and number of lattice spacings sampled between a_min and a_0 (a_0 and a_max) is specified by two additional parameters passed from stdin: N_lower and samplespacing_lower (N_upper and samplespacing_upper). Please see README.txt for further details.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Cohesive energy versus lattice constant curve for bcc Cr v004 view 10135
Cohesive energy versus lattice constant curve for bcc Fe v004 view 12486
Cohesive energy versus lattice constant curve for bcc Ni v004 view 24674
Cohesive energy versus lattice constant curve for diamond Cr v004 view 9876
Cohesive energy versus lattice constant curve for diamond Fe v004 view 10026
Cohesive energy versus lattice constant curve for diamond Ni v004 view 24749
Cohesive energy versus lattice constant curve for fcc Cr v004 view 11927
Cohesive energy versus lattice constant curve for fcc Fe v004 view 14946
Cohesive energy versus lattice constant curve for fcc Ni v004 view 14424
Cohesive energy versus lattice constant curve for sc Cr v004 view 11706
Cohesive energy versus lattice constant curve for sc Fe v004 view 9996
Cohesive energy versus lattice constant curve for sc Ni v004 view 22512


Elastic constants for cubic crystals at zero temperature and pressure v006

Creators: Junhao Li and Ellad Tadmor
Contributor: tadmor
Publication Year: 2019
DOI: https://doi.org/10.25950/5853fb8f

Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc, diamond) by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for bcc Cr at zero temperature v006 view 1759
Elastic constants for bcc Fe at zero temperature v006 view 6686
Elastic constants for bcc Ni at zero temperature v006 view 5662
Elastic constants for fcc Cr at zero temperature v006 view 1631
Elastic constants for fcc Fe at zero temperature v006 view 2015
Elastic constants for fcc Ni at zero temperature v006 view 2111
Elastic constants for sc Cr at zero temperature v006 view 1823
Elastic constants for sc Fe at zero temperature v006 view 2047
Elastic constants for sc Ni at zero temperature v006 view 1951


Elastic constants for hexagonal crystals at zero temperature v004

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2019
DOI: https://doi.org/10.25950/d794c746

Computes the elastic constants for hcp crystals 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 hcp Cr at zero temperature v004 view 1751
Elastic constants for hcp Fe at zero temperature v004 view 1783
Elastic constants for hcp Ni at zero temperature v004 view 2006


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 CrFe in AFLOW crystal prototype A2B_cF24_227_c_b v001 view 309206
Equilibrium crystal structure and energy for CrNi in AFLOW crystal prototype A2B_cF24_227_c_b v001 view 258997
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype A2B_cF24_227_c_b v001 view 262020
Equilibrium crystal structure and energy for CrNi in AFLOW crystal prototype A3B_cF16_225_ac_b v001 view 114038
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype A3B_cF16_225_ac_b v001 view 130054
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype A3B_cP4_221_c_a v001 view 74946
Equilibrium crystal structure and energy for CrNi in AFLOW crystal prototype A3B_cP4_221_c_a v001 view 79445
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype A3B_cP4_221_c_a v001 view 78856
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype A3B_tI8_139_ad_b v001 view 70838
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype A3B_tI8_139_ad_b v001 view 71059
Equilibrium crystal structure and energy for Cr in AFLOW crystal prototype A_cF4_225_a v001 view 87756
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cF4_225_a v001 view 129057
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_cF4_225_a v001 view 80835
Equilibrium crystal structure and energy for Cr in AFLOW crystal prototype A_cI2_229_a v001 view 79142
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cI2_229_a v001 view 79584
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_cI2_229_a v001 view 69130
Equilibrium crystal structure and energy for Cr in AFLOW crystal prototype A_cP8_223_ac v001 view 129057
Equilibrium crystal structure and energy for Cr in AFLOW crystal prototype A_hP2_194_c v001 view 71412
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_hP2_194_c v001 view 63829
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_hP2_194_c v001 view 63976
Equilibrium crystal structure and energy for Cr in AFLOW crystal prototype A_tP28_136_f2ij v001 view 165131
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_tP28_136_f2ij v001 view 75240
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype AB2_cF24_227_a_d v001 view 283586
Equilibrium crystal structure and energy for CrNi in AFLOW crystal prototype AB2_cF24_227_a_d v001 view 247365
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB2_cF24_227_a_d v001 view 285721
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype AB3_cF16_225_a_bc v001 view 125670
Equilibrium crystal structure and energy for CrNi in AFLOW crystal prototype AB3_cF16_225_a_bc v001 view 117057
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB3_cF16_225_a_bc v001 view 112934
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype AB3_cP4_221_a_c v001 view 80394
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB3_cP4_221_a_c v001 view 75535
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB3_tI8_139_a_bd v001 view 65669
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB_tP2_123_a_d v001 view 71191


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 17596772
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in bcc Fe v001 view 33291649
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in bcc Fe v001 view 8247909
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in bcc Fe v001 view 69953804
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Fe v001 view 10892593
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Ni v001 view 6237863
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Fe v001 view 39669820
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Ni v001 view 18945976
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Fe v001 view 16544966
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Ni v001 view 18295968
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Fe v001 view 62995532
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Ni v001 view 65295997


Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/2765e3bf

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium zero-temperature lattice constant for bcc Cr v007 view 2047
Equilibrium zero-temperature lattice constant for bcc Fe v007 view 1887
Equilibrium zero-temperature lattice constant for bcc Ni v007 view 2047
Equilibrium zero-temperature lattice constant for diamond Cr v007 view 3711
Equilibrium zero-temperature lattice constant for diamond Fe v007 view 4127
Equilibrium zero-temperature lattice constant for diamond Ni v007 view 3423
Equilibrium zero-temperature lattice constant for fcc Cr v007 view 4031
Equilibrium zero-temperature lattice constant for fcc Fe v007 view 4798
Equilibrium zero-temperature lattice constant for fcc Ni v007 view 3775
Equilibrium zero-temperature lattice constant for sc Cr v007 view 2335
Equilibrium zero-temperature lattice constant for sc Fe v007 view 2783
Equilibrium zero-temperature lattice constant for sc Ni v007 view 2111


Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v005

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/c339ca32

Calculates lattice constant of hexagonal bulk structures at zero temperature and pressure by using simplex minimization to minimize the potential energy.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium lattice constants for hcp Cr v005 view 21203
Equilibrium lattice constants for hcp Fe v005 view 23145
Equilibrium lattice constants for hcp Ni v005 view 22476


Linear thermal expansion coefficient of cubic crystal structures v001

Creators: Mingjian Wen
Contributor: Mwen
Publication Year: 2019
DOI: https://doi.org/10.25950/fc69d82d

This Test Driver uses LAMMPS to compute the linear thermal expansion coefficient at a finite temperature under a given pressure for a cubic lattice (fcc, bcc, sc, diamond) of a single given species.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Linear thermal expansion coefficient of bcc Cr at 293.15 K under a pressure of 0 MPa v001 view 3632767
Linear thermal expansion coefficient of bcc Fe at 293.15 K under a pressure of 0 MPa v001 view 7109587
Linear thermal expansion coefficient of fcc Ni at 293.15 K under a pressure of 0 MPa v001 view 3612262


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 Ni v004 view 45168


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 Ni v002 view 6159962


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 40882
Broken-bond fit of high-symmetry surface energies in bcc Fe v004 view 29430
Broken-bond fit of high-symmetry surface energies in fcc Ni v004 view 26871


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 435981
Monovacancy formation energy and relaxation volume for bcc Fe view 895814
Monovacancy formation energy and relaxation volume for fcc Ni view 358385


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 3540263
Vacancy formation and migration energy for bcc Fe view 3445660
Vacancy formation and migration energy for fcc Ni view 2473870





This Model requires a Model Driver. Archives for the Model Driver EAM_Dynamo__MD_120291908751_005 appear below.


EAM_Dynamo__MD_120291908751_005.txz Tar+XZ Linux and OS X archive
EAM_Dynamo__MD_120291908751_005.zip Zip Windows archive
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