Jump to: Tests | Visualizers | Files | Wiki

EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003

Title
A single sentence description.
EAM potential (IMD tabulation) for the Al-Mn-Pd system developed by Schopf et al. (2012) v003
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
Contributor schopfdan
Maintainer schopfdan
Author Daniel Schopf
Publication Year 2018
Source Citations
A citation to primary published work(s) that describe this KIM Item.

Schopf D, Brommer P, Frigan B, Trebin H-R (2012) Embedded atom method potentials for Al-Pd-Mn phases. Physical Review B 85(5):054201. doi:10.1103/PhysRevB.85.054201

Item Citation Click here to download a citation in BibTeX format.
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://search.datacite.org/works/10.25950/769f29cf
KIM Item Type
Specifies whether this is a Stand-alone Model (software implementation of an interatomic model); Parameterized Model (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).
Parameterized Model using Model Driver EAM_IMD__MD_113599595631_003
DriverEAM_IMD__MD_113599595631_003
KIM API Version2.0
Previous Version EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_002

Verification Check Dashboard

(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

Visualizers (in-page)


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: Al
Species: Mn
Species: Pd

Click on any thumbnail to get a full size image.



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: Al
Species: Mn
Species: Pd

Click on any thumbnail to get a full size image.



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: Al
Species: Mn
Species: Pd

Click on any thumbnail to get a full size image.



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: Al
Species: Mn
Species: Pd

Click on any thumbnail to get a full size image.



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: Mn
Species: Pd

Click on any thumbnail to get a full size image.



Cubic Crystal Basic Properties Table

Species: Al

Species: Mn

Species: Pd



Tests

CohesiveEnergyVsLatticeConstant__TD_554653289799_002
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 muliplied 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)
CohesiveEnergyVsLatticeConstant_bcc_Al__TE_320860761056_002 view 6353
CohesiveEnergyVsLatticeConstant_bcc_Mn__TE_275655712606_002 view 6545
CohesiveEnergyVsLatticeConstant_bcc_Pd__TE_841872680848_002 view 9754
CohesiveEnergyVsLatticeConstant_diamond_Al__TE_024193005713_002 view 6577
CohesiveEnergyVsLatticeConstant_diamond_Mn__TE_175241940592_002 view 6545
CohesiveEnergyVsLatticeConstant_diamond_Pd__TE_609472286246_002 view 7155
CohesiveEnergyVsLatticeConstant_fcc_Al__TE_380539271142_002 view 9144
CohesiveEnergyVsLatticeConstant_fcc_Mn__TE_742333123484_002 view 9144
CohesiveEnergyVsLatticeConstant_fcc_Pd__TE_097731785709_002 view 9112
CohesiveEnergyVsLatticeConstant_sc_Al__TE_549565909158_002 view 8567
CohesiveEnergyVsLatticeConstant_sc_Mn__TE_866417168486_002 view 9850
CohesiveEnergyVsLatticeConstant_sc_Pd__TE_918679724738_002 view 7893
ElasticConstantsCubic__TD_011862047401_004
Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc) 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 muliplied 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)
ElasticConstantsCubic_bcc_Al__TE_143620255826_004 view 1444
ElasticConstantsCubic_bcc_Mn__TE_176389783817_004 view 2053
ElasticConstantsCubic_bcc_Pd__TE_140814555761_004 view 2695
ElasticConstantsCubic_fcc_Al__TE_944469580177_004 view 2182
ElasticConstantsCubic_fcc_Mn__TE_617003407398_004 view 1989
ElasticConstantsCubic_fcc_Pd__TE_072068804815_004 view 2246
ElasticConstantsCubic_sc_Al__TE_566227372929_004 view 2053
ElasticConstantsCubic_sc_Mn__TE_786191422713_004 view 2021
ElasticConstantsCubic_sc_Pd__TE_671746005240_004 view 2150
ElasticConstantsHexagonal__TD_612503193866_003
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 muliplied 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)
ElasticConstantsHexagonal_hcp_Al__TE_064090254718_003 view 4288
ElasticConstantsHexagonal_hcp_Mn__TE_597776710222_003 view 5168
ElasticConstantsHexagonal_hcp_Pd__TE_339673259993_003 view 4472
LatticeConstantCubicEnergy__TD_475411767977_006
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 muliplied 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)
LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_006 view 1380
LatticeConstantCubicEnergy_bcc_Mn__TE_161543821942_006 view 1380
LatticeConstantCubicEnergy_bcc_Pd__TE_749274401775_006 view 1315
LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_006 view 1444
LatticeConstantCubicEnergy_diamond_Mn__TE_768298472381_006 view 1668
LatticeConstantCubicEnergy_diamond_Pd__TE_433456892179_006 view 963
LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_006 view 963
LatticeConstantCubicEnergy_fcc_Mn__TE_872160098419_006 view 1380
LatticeConstantCubicEnergy_fcc_Pd__TE_672364050449_006 view 1123
LatticeConstantCubicEnergy_sc_Al__TE_272202056996_006 view 1091
LatticeConstantCubicEnergy_sc_Mn__TE_180066487285_006 view 963
LatticeConstantCubicEnergy_sc_Pd__TE_259881166173_006 view 1315
LatticeConstantHexagonalEnergy__TD_942334626465_004
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 muliplied 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)
LatticeConstantHexagonalEnergy_hcp_Al__TE_248740869817_004 view 16604
LatticeConstantHexagonalEnergy_hcp_Mn__TE_601018593080_004 view 21405
LatticeConstantHexagonalEnergy_hcp_Pd__TE_814033190670_004 view 20196
PhononDispersionCurve__TD_530195868545_003
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 muliplied 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)
PhononDispersionCurve_fcc_Al__TE_363050395011_003 view 95260
PhononDispersionCurve_fcc_Pd__TE_116936649983_003 view 95870
StackingFaultFccCrystal__TD_228501831190_001
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 muliplied 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)
StackingFaultFccCrystal_Al_0bar__TE_104913236993_001 view 11962924
StackingFaultFccCrystal_Pd_0bar__TE_032672243268_001 view 12554732
SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_003
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 muliplied 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)
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Al__TE_761372278666_003 view 29358
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Pd__TE_297899487595_003 view 32534


Errors

  • No Errors associated with this Model




Download Dependency

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

Wiki

Wiki is ready to accept new content.

Login to edit Wiki content