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EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003

Title
A single sentence description.
EAM potential (IMD tabulation) for the Al-Ni-Co system for quasicrystals developed by Brommer and Gaehler (2006); Potential A 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.
Classical effective potentials are indispensable for any large-scale atomistic simulations, and the relevance of simulation results crucially depends on the quality of the potentials used. For complex alloys such as quasicrystals, however, realistic effective potentials are almost non-existent. We report here our efforts to develop effective potentials especially for quasicrystalline alloy systems. We use the so-called force-matching method, in which the potential parameters are adapted so as to reproduce the forces and energies optimally in a set of suitably chosen reference configurations. These reference data are calculated with ab-initio methods. As a first application, embedded-atom method potentials for decagonal Al–Ni–Co, icosahedral Ca–Cd, and both icosahedral and decagonal Mg–Zn quasicrystals have been constructed. The influence of the potential range and degree of specialization on the accuracy and other properties is discussed and compared.
Species
The supported atomic species.
Al, Co, Ni
Contributor schopfdan
Maintainer schopfdan
Author Daniel Schopf
Publication Year 2018
Source Citations
A citation to primary published work(s) that describe this KIM Item.

Brommer P, Gähler F (2006) Effective potentials for quasicrystals from ab-initio data. Philosophical Magazine 86(6-8):753–758. doi:10.1080/14786430500333349

Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
MO_122703700223_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_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003
DOI 10.25950/ad45aa37
https://doi.org/10.25950/ad45aa37
https://search.datacite.org/works/10.25950/ad45aa37
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_BrommerGaehler_2006A_AlNiCo__MO_122703700223_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
F 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: Co
Species: Ni

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: Co
Species: Ni

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: Co
Species: Ni

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: Co
Species: Ni

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: Co
Species: Ni

Click on any thumbnail to get a full size image.



Cubic Crystal Basic Properties Table

Species: Al

Species: Co

Species: Ni



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 8695
CohesiveEnergyVsLatticeConstant_bcc_Co__TE_543234338606_002 view 7476
CohesiveEnergyVsLatticeConstant_bcc_Ni__TE_445944378547_002 view 13508
CohesiveEnergyVsLatticeConstant_diamond_Al__TE_024193005713_002 view 9337
CohesiveEnergyVsLatticeConstant_diamond_Co__TE_163601210424_002 view 1572
CohesiveEnergyVsLatticeConstant_diamond_Ni__TE_406251948779_002 view 5390
CohesiveEnergyVsLatticeConstant_fcc_Al__TE_380539271142_002 view 11422
CohesiveEnergyVsLatticeConstant_fcc_Co__TE_330933966103_002 view 10139
CohesiveEnergyVsLatticeConstant_fcc_Ni__TE_887529368698_002 view 12481
CohesiveEnergyVsLatticeConstant_sc_Al__TE_549565909158_002 view 11615
CohesiveEnergyVsLatticeConstant_sc_Co__TE_645248487394_002 view 11551
CohesiveEnergyVsLatticeConstant_sc_Ni__TE_883842739285_002 view 10652
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 1829
ElasticConstantsCubic_bcc_Co__TE_124276697784_004 view 4043
ElasticConstantsCubic_bcc_Ni__TE_899101060802_004 view 2535
ElasticConstantsCubic_fcc_Al__TE_944469580177_004 view 2438
ElasticConstantsCubic_fcc_Co__TE_927061832654_004 view 4749
ElasticConstantsCubic_fcc_Ni__TE_077792808740_004 view 3112
ElasticConstantsCubic_sc_Al__TE_566227372929_004 view 1861
ElasticConstantsCubic_sc_Co__TE_645150076707_004 view 2150
ElasticConstantsCubic_sc_Ni__TE_667647618175_004 view 1989
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_Co__TE_352065913084_003 view 4105
ElasticConstantsHexagonal_hcp_Ni__TE_097694939436_003 view 4142
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 1348
LatticeConstantCubicEnergy_bcc_Co__TE_929276340991_006 view 1476
LatticeConstantCubicEnergy_bcc_Ni__TE_942132986685_006 view 1315
LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_006 view 1604
LatticeConstantCubicEnergy_diamond_Co__TE_190298746217_006 view 3946
LatticeConstantCubicEnergy_diamond_Ni__TE_387234303809_006 view 1989
LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_006 view 963
LatticeConstantCubicEnergy_fcc_Co__TE_958754365395_006 view 1668
LatticeConstantCubicEnergy_fcc_Ni__TE_155729527943_006 view 1508
LatticeConstantCubicEnergy_sc_Al__TE_272202056996_006 view 1219
LatticeConstantCubicEnergy_sc_Co__TE_577147852974_006 view 1348
LatticeConstantCubicEnergy_sc_Ni__TE_557502038638_006 view 1251
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 14588
LatticeConstantHexagonalEnergy_hcp_Co__TE_935255463196_004 view 75285
LatticeConstantHexagonalEnergy_hcp_Ni__TE_708857439901_004 view 18693
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 90961
PhononDispersionCurve_fcc_Ni__TE_948896757313_003 view 93881
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 13783363
StackingFaultFccCrystal_Ni_0bar__TE_566405684463_001 view 1302458
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 50823





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