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EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003

Interatomic potential for Aluminum (Al), Manganese (Mn), Palladium (Pd).
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Title
A single sentence description.
EAM potential (IMD tabulation) for the Al-Mn-Pd system developed by Schopf et al. (2012) v003
Citations

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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 Ξ phases of Al-Mn-Pd developed by Schopf et al. (2012) using the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are obtained if one allows for oscillations on two different length scales. These potentials stabilize structural models of the Ξ phases and describe their energy with high accuracy. Simulations at temperatures up to 1200 K show very good agreement with ab initio results with respect to stability and dynamics of the system.
Species
The supported atomic species.
Al, Mn, Pd
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor Daniel Schopf
Maintainer Daniel Schopf
Developer Benjamin Frigan
Hans-Rainer Trebin
Peter Brommer
Daniel Schopf
Published on KIM 2018
How to Cite

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

[1] Schopf D, Brommer P, Frigan B, Trebin H-R. Embedded atom method potentials for Al-Pd-Mn phases. Physical Review B. 2012;85(5):054201. doi:10.1103/PhysRevB.85.054201 — (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] Frigan B, Trebin H-R, Brommer P, Schopf D. EAM potential (IMD tabulation) for the Al-Mn-Pd system developed by Schopf et al. (2012) v003. OpenKIM; 2018. doi:10.25950/769f29cf

[3] Schopf D, Roth J. EAM implementation from the IMD code v003. OpenKIM; 2018. doi:10.25950/e28996e9

[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_878712978062_003
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_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003
DOI 10.25950/769f29cf
https://doi.org/10.25950/769f29cf
https://commons.datacite.org/doi.org/10.25950/769f29cf
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_IMD__MD_113599595631_003
DriverEAM_IMD__MD_113599595631_003
KIM API Version2.0
Potential Type eam
Previous Version EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_002

(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
N/A 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: Pd
Species: Mn
Species: Al


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: Mn
Species: Pd
Species: Al


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: Pd
Species: Mn
Species: Al


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: Al
Species: Mn
Species: Pd


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: Pd
Species: Mn
Species: Al


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: Pd
Species: Al


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: Al
Species: Pd


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: Al
Species: Pd
Species: Mn


Cubic Crystal Basic Properties Table

Species: Al

Species: Mn

Species: Pd





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 Al v004 view 56169
Cohesive energy versus lattice constant curve for bcc Mn v004 view 33329
Cohesive energy versus lattice constant curve for bcc Pd v004 view 34035
Cohesive energy versus lattice constant curve for diamond Al v004 view 59896
Cohesive energy versus lattice constant curve for diamond Mn v004 view 43510
Cohesive energy versus lattice constant curve for diamond Pd v004 view 34095
Cohesive energy versus lattice constant curve for fcc Al v004 view 34433
Cohesive energy versus lattice constant curve for fcc Mn v004 view 35149
Cohesive energy versus lattice constant curve for fcc Pd v004 view 34194
Cohesive energy versus lattice constant curve for sc Al v004 view 33617
Cohesive energy versus lattice constant curve for sc Mn v004 view 43657
Cohesive energy versus lattice constant curve for sc Pd v004 view 43289


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 Al at zero temperature v006 view 6142
Elastic constants for bcc Mn at zero temperature v006 view 2239
Elastic constants for bcc Pd at zero temperature v006 view 2399
Elastic constants for diamond Al at zero temperature v001 view 3807
Elastic constants for diamond Pd at zero temperature v001 view 3551
Elastic constants for fcc Al at zero temperature v006 view 2367
Elastic constants for fcc Mn at zero temperature v006 view 2591
Elastic constants for fcc Pd at zero temperature v006 view 6270
Elastic constants for sc Al at zero temperature v006 view 2207
Elastic constants for sc Mn at zero temperature v006 view 2207
Elastic constants for sc Pd at zero temperature v006 view 2655


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 Al at zero temperature v004 view 2101
Elastic constants for hcp Mn at zero temperature v004 view 1910
Elastic constants for hcp Pd at zero temperature v004 view 2101


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 AlPd in AFLOW crystal prototype A2B_cF12_225_c_a v001 view 102406
Equilibrium crystal structure and energy for AlPd in AFLOW crystal prototype A3B2_hP5_164_ad_d v001 view 81719
Equilibrium crystal structure and energy for AlPd in AFLOW crystal prototype A3B5_oP16_55_ah_cgh v001 view 90627
Equilibrium crystal structure and energy for AlMn in AFLOW crystal prototype A6B_oC28_63_efg_c v001 view 93277
Equilibrium crystal structure and energy for Al in AFLOW crystal prototype A_cF4_225_a v001 view 90700
Equilibrium crystal structure and energy for Mn in AFLOW crystal prototype A_cF4_225_a v001 view 92099
Equilibrium crystal structure and energy for Pd in AFLOW crystal prototype A_cF4_225_a v001 view 88860
Equilibrium crystal structure and energy for Al in AFLOW crystal prototype A_cI2_229_a v001 view 68320
Equilibrium crystal structure and energy for Mn in AFLOW crystal prototype A_cI58_217_ac2g v001 view 1144136
Equilibrium crystal structure and energy for Mn in AFLOW crystal prototype A_cP20_213_cd v001 view 128909
Equilibrium crystal structure and energy for AlPd in AFLOW crystal prototype AB2_oP12_62_c_2c v001 view 101302
Equilibrium crystal structure and energy for MnPd in AFLOW crystal prototype AB2_oP12_62_c_2c v001 view 64271
Equilibrium crystal structure and energy for AlMn in AFLOW crystal prototype AB3_cF16_225_a_bc v001 view 151217
Equilibrium crystal structure and energy for MnPd in AFLOW crystal prototype AB3_tI16_139_e_cde v001 view 79363
Equilibrium crystal structure and energy for AlPd in AFLOW crystal prototype AB5_oP24_62_c_5c v001 view 122431
Equilibrium crystal structure and energy for AlPd in AFLOW crystal prototype AB_cP2_221_a_b v001 view 92026
Equilibrium crystal structure and energy for MnPd in AFLOW crystal prototype AB_cP2_221_a_b v001 view 89817
Equilibrium crystal structure and energy for AlPd in AFLOW crystal prototype AB_cP8_198_a_a v001 view 122578
Equilibrium crystal structure and energy for AlPd in AFLOW crystal prototype AB_hR26_148_a2f_b2f v001 view 281230
Equilibrium crystal structure and energy for MnPd in AFLOW crystal prototype AB_tP2_123_a_d v001 view 71191
Equilibrium crystal structure and energy for AlMnPd in AFLOW crystal prototype ABC2_cF16_225_a_b_c v000 view 157769


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 AlMn in AFLOW crystal prototype A10B3_hP26_194_ahk_h v002 view 163806
Equilibrium crystal structure and energy for MnPd in AFLOW crystal prototype A11B21_tP32_123_aejk_bcdfst v002 view 107059
Equilibrium crystal structure and energy for AlMn in AFLOW crystal prototype A11B4_aP15_2_a5i_2i v002 view 132591
Equilibrium crystal structure and energy for AlMn in AFLOW crystal prototype A12B_cI26_204_g_a v002 view 147977
Equilibrium crystal structure and energy for AlMn in AFLOW crystal prototype A19B4_cP138_200_efh2j2k2l_jk v002 view 592775
Equilibrium crystal structure and energy for AlPd in AFLOW crystal prototype A21B8_tI116_88_a5f_2f v002 view 1025018


Relaxed energy as a function of tilt angle for a symmetric tilt grain boundary within a cubic crystal v003

Creators:
Contributor: brunnels
Publication Year: 2022
DOI: https://doi.org/10.25950/2c59c9d6

Computes grain boundary energy for a range of tilt angles given a crystal structure, tilt axis, and material.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Al v003 view 8007634
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Pd v000 view 14938188
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Al v001 view 71306442
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Pd v000 view 43474451
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Al v001 view 14247794
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Pd v000 view 25020884
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Al v001 view 76963810
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Pd v000 view 87905012


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 Al v007 view 2591
Equilibrium zero-temperature lattice constant for bcc Mn v007 view 3423
Equilibrium zero-temperature lattice constant for bcc Pd v007 view 3263
Equilibrium zero-temperature lattice constant for diamond Al v007 view 3455
Equilibrium zero-temperature lattice constant for diamond Mn v007 view 4958
Equilibrium zero-temperature lattice constant for diamond Pd v007 view 4606
Equilibrium zero-temperature lattice constant for fcc Al v007 view 5438
Equilibrium zero-temperature lattice constant for fcc Mn v007 view 4766
Equilibrium zero-temperature lattice constant for fcc Pd v007 view 3615
Equilibrium zero-temperature lattice constant for sc Al v007 view 3199
Equilibrium zero-temperature lattice constant for sc Mn v007 view 3327
Equilibrium zero-temperature lattice constant for sc Pd v007 view 3039


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 Al v005 view 35402
Equilibrium lattice constants for hcp Mn v005 view 39508
Equilibrium lattice constants for hcp Pd v005 view 34733


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 fcc Al at 293.15 K under a pressure of 0 MPa v002 view 1095807
Linear thermal expansion coefficient of fcc Pd at 293.15 K under a pressure of 0 MPa v002 view 1409170


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 Al v004 view 50863
Phonon dispersion relations for fcc Pd v004 view 52110


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 Al v002 view 11947444
Stacking and twinning fault energies for fcc Pd v002 view 12500725


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 fcc Al v004 view 29590
Broken-bond fit of high-symmetry surface energies in fcc Pd v004 view 33972


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 fcc Al view 450484
Monovacancy formation energy and relaxation volume for fcc Pd view 651615


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 fcc Al view 5658398
Vacancy formation and migration energy for fcc Pd view 1615013





This Model requires a Model Driver. Archives for the Model Driver EAM_IMD__MD_113599595631_003 appear below.


EAM_IMD__MD_113599595631_003.txz Tar+XZ Linux and OS X archive
EAM_IMD__MD_113599595631_003.zip Zip Windows archive
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