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Sim_LAMMPS_MEAM_MaiselKoZhang_2017_VNiTi__SM_971529344487_000

Title
A single sentence description.
LAMMPS MEAM potential for V-Ni-Ti developed by Maisel et al. (2017) v000
Description We study the properties of NiTi shape-memory nanoparticles coherently embedded in TiV matrices using three-dimensional atomistic simulations based on the modified embedded-atom method. To this end, we develop and present a suitable NiTiV potential for our simulations. Employing this potential, we identify the conditions under which the martensitic phase transformation of such a nanoparticle is triggered—specifically, how these conditions can be tuned by modifying the size of the particle, the composition of the surrounding matrix, or the temperature and strain state of the system. Using these insights, we establish how the transformation temperature of such particles can be influenced and discuss the practical implications in the context of shape-memory strengthened alloys.
Species
The supported atomic species.
Ni, Ti, V
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin NIST IPRP (https://www.ctcms.nist.gov/potentials/Ni.html#Ni-Ti-V)
Contributor karls
Maintainer karls
Author Daniel S. Karls
Publication Year 2019
Item Citation

This Simulator Model originally published in [1] is archived in OpenKIM [2-4].

[1] Maisel SB, Ko W-S, Zhang J-L, Grabowski B, Neugebauer J. Thermomechanical response of NiTi shape-memory nanoprecipitates in TiV alloys. Physical Review Materials. 2017;1(3):033610. doi:10.1103/PhysRevMaterials.1.033610

[2] Karls DS. LAMMPS MEAM potential for V-Ni-Ti developed by Maisel et al. (2017) v000. OpenKIM; 2019. doi:10.25950/7cc9722a

[3] 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

[4] 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.
Short KIM ID
The unique KIM identifier code.
SM_971529344487_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.
Sim_LAMMPS_MEAM_MaiselKoZhang_2017_VNiTi__SM_971529344487_000
DOI 10.25950/7cc9722a
https://doi.org/10.25950/7cc9722a
https://search.datacite.org/works/10.25950/7cc9722a
KIM Item TypeSimulator Model
KIM API Version2.1
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Simulator Potential meam/c

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
A 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
N/A 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: Ni
Species: Ti
Species: V

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: Ni
Species: Ti
Species: V

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: Ni
Species: Ti
Species: V

Click on any thumbnail to get a full size image.



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: Ni
Species: Ti
Species: V

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: Ni
Species: Ti
Species: V

Click on any thumbnail to get a full size image.



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: Ni

Click on any thumbnail to get a full size image.



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: 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: Ni
Species: Ti
Species: V

Click on any thumbnail to get a full size image.



Cubic Crystal Basic Properties Table

Species: Ni

Species: Ti

Species: V



Tests

CohesiveEnergyVsLatticeConstant__TD_554653289799_003
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_Ni__TE_445944378547_003 view 5918
CohesiveEnergyVsLatticeConstant_bcc_Ti__TE_269215961393_003 view 5886
CohesiveEnergyVsLatticeConstant_bcc_V__TE_138270083984_003 view 5854
CohesiveEnergyVsLatticeConstant_diamond_Ni__TE_406251948779_003 view 5790
CohesiveEnergyVsLatticeConstant_diamond_Ti__TE_804305295553_003 view 5790
CohesiveEnergyVsLatticeConstant_diamond_V__TE_054137530884_003 view 5982
CohesiveEnergyVsLatticeConstant_fcc_Ni__TE_887529368698_003 view 5918
CohesiveEnergyVsLatticeConstant_fcc_Ti__TE_406056102498_003 view 6014
CohesiveEnergyVsLatticeConstant_fcc_V__TE_126326020548_003 view 5694
CohesiveEnergyVsLatticeConstant_sc_Ni__TE_883842739285_003 view 5886
CohesiveEnergyVsLatticeConstant_sc_Ti__TE_376517511478_003 view 6302
CohesiveEnergyVsLatticeConstant_sc_V__TE_071092620073_003 view 5886
ElasticConstantsCubic__TD_011862047401_006
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 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_Ni__TE_899101060802_006 view 2783
ElasticConstantsCubic_bcc_Ti__TE_530002460811_006 view 2367
ElasticConstantsCubic_bcc_V__TE_295334088960_006 view 2783
ElasticConstantsCubic_diamond_Ni__TE_453553038668_001 view 5950
ElasticConstantsCubic_diamond_Ti__TE_528940095865_001 view 36979
ElasticConstantsCubic_diamond_V__TE_609309597258_001 view 7581
ElasticConstantsCubic_fcc_Ni__TE_077792808740_006 view 3103
ElasticConstantsCubic_fcc_Ti__TE_944384516355_006 view 2623
ElasticConstantsCubic_fcc_V__TE_392276771114_006 view 2975
ElasticConstantsCubic_sc_Ni__TE_667647618175_006 view 3199
ElasticConstantsCubic_sc_Ti__TE_457585945605_006 view 2399
ElasticConstantsCubic_sc_V__TE_433971648922_006 view 2783
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_Ni__TE_097694939436_003 view 6706
ElasticConstantsHexagonal_hcp_Ti__TE_148372627069_003 view 6000
ElasticConstantsHexagonal_hcp_V__TE_018078020874_003 view 5775
LatticeConstantCubicEnergy__TD_475411767977_007
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_Ni__TE_942132986685_007 view 6654
LatticeConstantCubicEnergy_bcc_Ti__TE_679433293274_007 view 7325
LatticeConstantCubicEnergy_bcc_V__TE_048121835380_007 view 7709
LatticeConstantCubicEnergy_diamond_Ni__TE_387234303809_007 view 10524
LatticeConstantCubicEnergy_diamond_Ti__TE_302148205183_007 view 11004
LatticeConstantCubicEnergy_diamond_V__TE_484165392257_007 view 9949
LatticeConstantCubicEnergy_fcc_Ni__TE_155729527943_007 view 9437
LatticeConstantCubicEnergy_fcc_Ti__TE_652085158810_007 view 8317
LatticeConstantCubicEnergy_fcc_V__TE_547378225948_007 view 8381
LatticeConstantCubicEnergy_sc_Ni__TE_557502038638_007 view 7453
LatticeConstantCubicEnergy_sc_Ti__TE_129979632673_007 view 7677
LatticeConstantCubicEnergy_sc_V__TE_391269283003_007 view 6974
LinearThermalExpansionCoeffCubic__TD_522633393614_001
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 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)
LinearThermalExpansionCoeffCubic_bcc_V__TE_417640301289_001 view 27932155
PhononDispersionCurve__TD_530195868545_004
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_Ni__TE_948896757313_004 view 63594
StackingFaultFccCrystal__TD_228501831190_002
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_0bar_Ni__TE_566405684463_002 view 26677450
SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004
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_V__TE_829236286581_004 view 117783
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Ni__TE_692192937218_004 view 228657




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