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EAM_Dynamo_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_005

Title
A single sentence description.
EAM potential (LAMMPS cubic hermite tabulation) for the ternary U-Mo-Xe system developed by Smirnova et al. (2013) v005
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 U-Mo system with Xe is developed using a force-matching technique and a dataset of ab initio atomic forces. The potential is suitable for the investigation of alloys and compounds existing in the U-Mo system as well as for simulation of pure elements: U, Mo and Xe. Computed lattice constants, thermal expansion coefficients, elastic properties and melting temperatures of U, Mo and Xe are consistent with the experimentally measured values. The energies of the point defect formation in pure U and Mo are proved to be comparable to the density-functional theory calculations.
Species
The supported atomic species.
Mo, U, Xe
Disclaimer
A short statement of applicability which will accompany any results computed using it. A developer can use the disclaimer to inform users of the intended use of this KIM Item.
The potential can be used for simulation of the structure and physical properties of BCC U-Mo alloys, nevertheless it gives insufficient description of some characteristics of point defects in these alloys.
Content Origin http://www.ctcms.nist.gov/potentials/U.html
Contributor Ryan
Maintainer Ryan
Author Ryan S. Elliott
Publication Year 2018
Source Citations
A citation to primary published work(s) that describe this KIM Item.

Smirnova DE, et al. (2013) A ternary EAM interatomic potential for U–Mo alloys with xenon. Modelling and Simulation in Materials Science and Engineering 21(3):035011. doi:10.1088/0965-0393/21/3/035011

Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
MO_679329885632_005
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_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_005
DOI 10.25950/4bfd589e
https://doi.org/10.25950/4bfd589e
https://search.datacite.org/works/10.25950/4bfd589e
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
Previous Version EAM_Dynamo_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_004

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: Mo
Species: U
Species: Xe

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: Mo
Species: U
Species: Xe

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: Mo
Species: U
Species: Xe

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: Mo
Species: U
Species: Xe

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: Mo
Species: U
Species: Xe

Click on any thumbnail to get a full size image.



Cubic Crystal Basic Properties Table

Species: Mo

Species: U

Species: Xe



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_Mo__TE_903593174145_002 view 2016
CohesiveEnergyVsLatticeConstant_bcc_U__TE_998476834779_002 view 1613
CohesiveEnergyVsLatticeConstant_bcc_Xe__TE_283402803787_002 view 1723
CohesiveEnergyVsLatticeConstant_diamond_Mo__TE_332233266787_002 view 2163
CohesiveEnergyVsLatticeConstant_diamond_U__TE_505996160352_002 view 1833
CohesiveEnergyVsLatticeConstant_diamond_Xe__TE_637073106872_002 view 1833
CohesiveEnergyVsLatticeConstant_fcc_Mo__TE_408532402297_002 view 2492
CohesiveEnergyVsLatticeConstant_fcc_U__TE_628749366382_002 view 2529
CohesiveEnergyVsLatticeConstant_fcc_Xe__TE_885537878193_002 view 2419
CohesiveEnergyVsLatticeConstant_sc_Mo__TE_951306870292_002 view 2529
CohesiveEnergyVsLatticeConstant_sc_U__TE_683111778142_002 view 2272
CohesiveEnergyVsLatticeConstant_sc_Xe__TE_847845231859_002 view 2492
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_Mo__TE_454217749882_004 view 3079
ElasticConstantsCubic_bcc_U__TE_451439446123_004 view 3372
ElasticConstantsCubic_bcc_Xe__TE_192748322749_004 view 2346
ElasticConstantsCubic_fcc_Mo__TE_425639580159_004 view 3629
ElasticConstantsCubic_fcc_U__TE_287932658059_004 view 3629
ElasticConstantsCubic_fcc_Xe__TE_978199051346_004 view 3262
ElasticConstantsCubic_sc_Mo__TE_959738251850_004 view 3335
ElasticConstantsCubic_sc_U__TE_973748503699_004 view 3152
ElasticConstantsCubic_sc_Xe__TE_267995401711_004 view 2969
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_Mo__TE_279386991452_005 view 1503
LatticeConstantCubicEnergy_bcc_U__TE_515182416719_005 view 1539
LatticeConstantCubicEnergy_bcc_Xe__TE_938495550525_005 view 1429
LatticeConstantCubicEnergy_diamond_Mo__TE_055175214741_005 view 1356
LatticeConstantCubicEnergy_diamond_U__TE_886743562098_005 view 1320
LatticeConstantCubicEnergy_diamond_Xe__TE_456932292127_005 view 1356
LatticeConstantCubicEnergy_fcc_Mo__TE_434577360861_005 view 1723
LatticeConstantCubicEnergy_fcc_U__TE_360968295070_005 view 1356
LatticeConstantCubicEnergy_fcc_Xe__TE_703740091829_005 view 1539
LatticeConstantCubicEnergy_sc_Mo__TE_877374933970_005 view 1429
LatticeConstantCubicEnergy_sc_U__TE_607611816448_005 view 1539
LatticeConstantCubicEnergy_sc_Xe__TE_497727436229_005 view 1539
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_Xe__TE_177712380444_003 view 134077
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_Xe_0bar__TE_772546695950_001 view 98597
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_Mo__TE_336897536534_003 view 9980
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Xe__TE_921662251986_003 view 12740





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