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EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000

Title
A single sentence description.
EAM potential (LAMMPS cubic hermite tabulation) for the Ni-Al-Co system developed by Pun, Yamakov and Mishin (2013) v000
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 Ni-Al-Co system developed by Pun, Yamakov and Mishin (2013) by fitting to experimental and first-principles data. Reasonably good agreement is achieved for physical properties between values predicted by the potential and values known from experiment and/or first-principles calculations. The potential reproduces basic features of the martensitic phase transformation from the B2-ordered high-temperature phase to a tetragonal CuAu-ordered low-temperature phase. The compositional and temperature ranges of this transformation and the martensite microstructure predicted by the potential compare well with existing experimental data. These results indicate that the proposed potential can be used for simulations of the shape memory effect in the Ni–Al–Co system.
Species
The supported atomic species.
Al, Co, Ni
Content Origin NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Co-Ni)
Contributor tadmor
Maintainer tadmor
Author Ellad Tadmor
Publication Year 2018
Source Citations
A citation to primary published work(s) that describe this KIM Item.

Pun GPP, Yamakov V, Mishin Y (2015) Interatomic potential for the ternary Ni–Al–Co system and application to atomistic modeling of the B2–L1 0 martensitic transformation. Modelling and Simulation in Materials Science and Engineering 23(6):065006. doi:10.1088/0965-0393/23/6/065006

Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
MO_826591359508_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_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000
DOI 10.25950/48e9959e
https://doi.org/10.25950/48e9959e
https://search.datacite.org/works/10.25950/48e9959e
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_Dynamo__MD_120291908751_005
DriverEAM_Dynamo__MD_120291908751_005
KIM API Version2.0

Verification Check Dashboard

(Click here to learn more about Verification Checks)

Grade Name Category Brief Description Full Results Aux File(s)
N/A 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: 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 6964
CohesiveEnergyVsLatticeConstant_bcc_Co__TE_543234338606_002 view 7001
CohesiveEnergyVsLatticeConstant_bcc_Ni__TE_445944378547_002 view 7037
CohesiveEnergyVsLatticeConstant_diamond_Al__TE_024193005713_002 view 5645
CohesiveEnergyVsLatticeConstant_diamond_Co__TE_163601210424_002 view 5241
CohesiveEnergyVsLatticeConstant_diamond_Ni__TE_406251948779_002 view 5095
CohesiveEnergyVsLatticeConstant_fcc_Al__TE_380539271142_002 view 7331
CohesiveEnergyVsLatticeConstant_fcc_Co__TE_330933966103_002 view 7221
CohesiveEnergyVsLatticeConstant_fcc_Ni__TE_887529368698_002 view 7111
CohesiveEnergyVsLatticeConstant_sc_Al__TE_549565909158_002 view 7221
CohesiveEnergyVsLatticeConstant_sc_Co__TE_645248487394_002 view 7367
CohesiveEnergyVsLatticeConstant_sc_Ni__TE_883842739285_002 view 7184
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 3079
ElasticConstantsCubic_bcc_Co__TE_124276697784_004 view 3702
ElasticConstantsCubic_bcc_Ni__TE_899101060802_004 view 4068
ElasticConstantsCubic_fcc_Al__TE_944469580177_004 view 3885
ElasticConstantsCubic_fcc_Co__TE_927061832654_004 view 4508
ElasticConstantsCubic_fcc_Ni__TE_077792808740_004 view 4142
ElasticConstantsCubic_sc_Al__TE_566227372929_004 view 3482
ElasticConstantsCubic_sc_Co__TE_645150076707_004 view 3995
ElasticConstantsCubic_sc_Ni__TE_667647618175_004 view 3885
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 3812
ElasticConstantsHexagonal_hcp_Co__TE_352065913084_003 view 4765
ElasticConstantsHexagonal_hcp_Ni__TE_097694939436_003 view 4545
LatticeConstantCubicEnergy__TD_475411767977_005
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_005 view 2309
LatticeConstantCubicEnergy_bcc_Co__TE_929276340991_005 view 1539
LatticeConstantCubicEnergy_bcc_Ni__TE_942132986685_005 view 1539
LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_005 view 1723
LatticeConstantCubicEnergy_diamond_Co__TE_190298746217_005 view 1613
LatticeConstantCubicEnergy_diamond_Ni__TE_387234303809_005 view 1576
LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_005 view 1576
LatticeConstantCubicEnergy_fcc_Co__TE_958754365395_005 view 1796
LatticeConstantCubicEnergy_fcc_Ni__TE_155729527943_005 view 1686
LatticeConstantCubicEnergy_sc_Al__TE_272202056996_005 view 1576
LatticeConstantCubicEnergy_sc_Co__TE_577147852974_005 view 1686
LatticeConstantCubicEnergy_sc_Ni__TE_557502038638_005 view 1869
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 13268
LatticeConstantHexagonalEnergy_hcp_Co__TE_935255463196_004 view 17080
LatticeConstantHexagonalEnergy_hcp_Ni__TE_708857439901_004 view 17997
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 137375
PhononDispersionCurve_fcc_Ni__TE_948896757313_003 view 137925
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 9282372
StackingFaultFccCrystal_Ni_0bar__TE_566405684463_001 view 10280617
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 19576
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Ni__TE_692192937218_003 view 26636


Errors

  • No Errors associated with this Model




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