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EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000

Title
A single sentence description.
EAM potential (LAMMPS cubic hermite tabulation) for the Nb-Ti-Al system developed by Farkas and Jones (1996) 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.
Interatomic potentials of the embedded-atom type were developed for the Nb-Al system via an empirical fitting to the properties of A15 Nb_3Al. The cohesive energy and lattice parameters are fitted by the potentials, which also give good agreement with experimental values for the same properties in the phase. A second interatomic potential was developed for the Nb-Ti system via a fitting to the lattice parameters and thermodynamic properties of the disordered BCC phase. The Al and Ti potentials used here are the same as those used in our previous work to derive Ti-Al potentials based on TiAl. This allows the use of the present potentials in conjunction with those previously derived interactions to study ternary Nb-Ti-Al alloys. The potentials were used to calculate the heats of solution of Al and Ti in Nb, and to simulate the orthorhombic phase.
Species
The supported atomic species.
Al, Nb, Ti
Content Origin NIST IPRP (https://www.ctcms.nist.gov/potentials/Nb.html#Nb-Ti-Al)
Contributor tadmor
Maintainer tadmor
Author Ellad Tadmor
Publication Year 2018
Source Citations
A citation to primary published work(s) that describe this KIM Item.

Farkas D, Jones C (1996) Interatomic potentials for ternary Nb-Ti-Al alloys. Modelling and Simulation in Materials Science and Engineering 4(1):23. doi:10.1088/0965-0393/4/1/004

Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
MO_042691367780_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_FarkasJones_1996_NbTiAl__MO_042691367780_000
DOI 10.25950/3eacab42
https://doi.org/10.25950/3eacab42
https://search.datacite.org/works/10.25950/3eacab42
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: Nb
Species: Ti

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: Nb
Species: Ti

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: Nb
Species: Ti

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: Nb
Species: Ti

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: Nb
Species: Ti

Click on any thumbnail to get a full size image.



Cubic Crystal Basic Properties Table

Species: Al

Species: Nb

Species: Ti



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 3445
CohesiveEnergyVsLatticeConstant_bcc_Nb__TE_476580932535_002 view 3592
CohesiveEnergyVsLatticeConstant_bcc_Ti__TE_269215961393_002 view 3519
CohesiveEnergyVsLatticeConstant_diamond_Al__TE_024193005713_002 view 3482
CohesiveEnergyVsLatticeConstant_diamond_Nb__TE_410458630820_002 view 3262
CohesiveEnergyVsLatticeConstant_diamond_Ti__TE_804305295553_002 view 3849
CohesiveEnergyVsLatticeConstant_fcc_Al__TE_380539271142_002 view 4398
CohesiveEnergyVsLatticeConstant_fcc_Nb__TE_247507490528_002 view 4435
CohesiveEnergyVsLatticeConstant_fcc_Ti__TE_406056102498_002 view 4545
CohesiveEnergyVsLatticeConstant_sc_Al__TE_549565909158_002 view 4618
CohesiveEnergyVsLatticeConstant_sc_Nb__TE_342132462284_002 view 4398
CohesiveEnergyVsLatticeConstant_sc_Ti__TE_376517511478_002 view 4032
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 2932
ElasticConstantsCubic_bcc_Nb__TE_573538588728_004 view 3519
ElasticConstantsCubic_bcc_Ti__TE_530002460811_004 view 2859
ElasticConstantsCubic_fcc_Al__TE_944469580177_004 view 3959
ElasticConstantsCubic_fcc_Nb__TE_469360588612_004 view 3739
ElasticConstantsCubic_fcc_Ti__TE_944384516355_004 view 4105
ElasticConstantsCubic_sc_Al__TE_566227372929_004 view 3665
ElasticConstantsCubic_sc_Nb__TE_197120067158_004 view 3042
ElasticConstantsCubic_sc_Ti__TE_457585945605_004 view 3335
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 3775
ElasticConstantsHexagonal_hcp_Ti__TE_148372627069_003 view 3555
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 1539
LatticeConstantCubicEnergy_bcc_Nb__TE_601500243876_005 view 1686
LatticeConstantCubicEnergy_bcc_Ti__TE_679433293274_005 view 1686
LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_005 view 1466
LatticeConstantCubicEnergy_diamond_Nb__TE_289366083393_005 view 1356
LatticeConstantCubicEnergy_diamond_Ti__TE_302148205183_005 view 1686
LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_005 view 1539
LatticeConstantCubicEnergy_fcc_Nb__TE_142133121510_005 view 1759
LatticeConstantCubicEnergy_fcc_Ti__TE_652085158810_005 view 1576
LatticeConstantCubicEnergy_sc_Al__TE_272202056996_005 view 1466
LatticeConstantCubicEnergy_sc_Nb__TE_112217494889_005 view 1576
LatticeConstantCubicEnergy_sc_Ti__TE_129979632673_005 view 1246
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 15761
LatticeConstantHexagonalEnergy_hcp_Ti__TE_433102354515_004 view 14588
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 136386
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 9901698
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_bcc_Nb__TE_965787469599_003 view 13607
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Al__TE_761372278666_003 view 22977





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