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Sim_LAMMPS_ADP_SmirnovaStarikov_2017_ZrNb__SM_937902197407_000

Title
A single sentence description.
LAMMPS ADP potential for the Zr-Nb system developed by Smirnova and Starikov (2017) v000
Description We report a new attempt to study properties of Zr-Nb structural alloys. For this purpose we constructed an angular-dependent many-body interatomic potential. The potential functions were fitted towards the ab initio data computed for a large set of reference structures. The fitting procedure is described, and its accuracy is discussed. We show that the structure and properties of all Nb and Zr phases existing in the Zr-Nb binary system are reproduced with good accuracy. The interatomic potential is appropriate for study of the high-pressure hexagonal ω-phase of Zr. We also estimated characteristics of the point defects in α-Zr, β-Zr and Nb; results are proven to correlate with the existing experimental and theoretical data. In case of α-Zr the model reveals anisotropy of the vacancy diffusion, in agreement with previous calculations and experiments. The potential provides an opportunity for simulation of Zr-Nb alloys based on α-Zr and β-Zr. This conclusion is illustrated by the results obtained for the alloys with different niobium concentrations: up to 7% in case of hcp alloys and up to 50% for bcc alloys.
Species
The supported atomic species.
Nb, Zr
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/Zr.html#Zr-Nb)
Contributor ronmiller
Maintainer ronmiller
Author Ronald E. Miller
Publication Year 2019
Item Citation

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

[1] Smirnova DE, Starikov SV. An interatomic potential for simulation of Zr-Nb system. Computational Materials Science [Internet]. 2017Mar;129:259–72. Available from: https://doi.org/10.1016/j.commatsci.2016.12.016 doi:10.1016/j.commatsci.2016.12.016

[2] Miller RE. LAMMPS ADP potential for the Zr-Nb system developed by Smirnova and Starikov (2017) v000. OpenKIM; 2019. doi:10.25950/8f9857b3

[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_937902197407_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_ADP_SmirnovaStarikov_2017_ZrNb__SM_937902197407_000
DOI 10.25950/8f9857b3
https://doi.org/10.25950/8f9857b3
https://search.datacite.org/works/10.25950/8f9857b3
KIM Item TypeSimulator Model
KIM API Version2.1
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type adp
Simulator Potential adp
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
100.00% Tcl

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
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
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: Zr
Species: Nb


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: Zr
Species: Nb


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: Nb
Species: Zr


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: Nb
Species: Zr


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: Zr
Species: Nb


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.

(No matching species)

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.

(No matching species)

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: Nb
Species: Zr


Cubic Crystal Basic Properties Table

Species: Nb

Species: Zr



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_Nb__TE_476580932535_003 view 2079
CohesiveEnergyVsLatticeConstant_bcc_Zr__TE_783403151694_003 view 2271
CohesiveEnergyVsLatticeConstant_diamond_Nb__TE_410458630820_003 view 1887
CohesiveEnergyVsLatticeConstant_diamond_Zr__TE_742267498137_003 view 1919
CohesiveEnergyVsLatticeConstant_fcc_Nb__TE_247507490528_003 view 2047
CohesiveEnergyVsLatticeConstant_fcc_Zr__TE_241660333240_003 view 2047
CohesiveEnergyVsLatticeConstant_sc_Nb__TE_342132462284_003 view 2111
CohesiveEnergyVsLatticeConstant_sc_Zr__TE_943773936272_003 view 2335
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_Nb__TE_573538588728_006 view 2399
ElasticConstantsCubic_bcc_Zr__TE_286034503723_006 view 7773
ElasticConstantsCubic_diamond_Nb__TE_489717116954_001 view 31957
ElasticConstantsCubic_diamond_Zr__TE_820660699174_001 view 15195
ElasticConstantsCubic_fcc_Nb__TE_469360588612_006 view 8189
ElasticConstantsCubic_fcc_Zr__TE_026250508553_006 view 5662
ElasticConstantsCubic_sc_Nb__TE_197120067158_006 view 2399
ElasticConstantsCubic_sc_Zr__TE_103738020637_006 view 2527
ElasticConstantsHexagonal__TD_612503193866_004
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_Nb__TE_587558208085_004 view 1846
ElasticConstantsHexagonal_hcp_Zr__TE_924023808720_004 view 2356
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_Nb__TE_601500243876_007 view 5566
LatticeConstantCubicEnergy_bcc_Zr__TE_819253466839_007 view 6846
LatticeConstantCubicEnergy_diamond_Nb__TE_289366083393_007 view 8733
LatticeConstantCubicEnergy_diamond_Zr__TE_184605903050_007 view 9917
LatticeConstantCubicEnergy_fcc_Nb__TE_142133121510_007 view 11004
LatticeConstantCubicEnergy_fcc_Zr__TE_010442444476_007 view 6558
LatticeConstantCubicEnergy_sc_Nb__TE_112217494889_007 view 6302
LatticeConstantCubicEnergy_sc_Zr__TE_107850120912_007 view 5854
LatticeConstantHexagonalEnergy__TD_942334626465_005
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_Nb__TE_038267879331_005 view 48072
LatticeConstantHexagonalEnergy_hcp_Zr__TE_888140777754_005 view 38522
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_Nb__TE_965787469599_004 view 74055




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