Jump to: Tests | Visualizers | Files | Wiki

SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_000

Interatomic potential for Molybdenum (Mo), Niobium (Nb), Tantalum (Ta), Tungsten (W).
Use this Potential

Title
A single sentence description.
A spectral neighbor analysis potential for Nb-Mo-Ta-W developed by Xiangguo Li (2019) 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.
A spectral neighbor analysis potential for Nb-Mo-Ta-W chemistries. The potential is trained against diverse and large materials data, including undistorted ground state structures for Nb, Mo, Ta, W; distorted structures constructed by applying different strains to a bulk supercell; surface structures of elemental structures; solid solution random binary structures; special quasi-random structures for ternary and quaternary systems; ab-initio molecular dynamics (AIMD) simulated random structures at different temperatures for elementary bulk and special quasi-random structures. The potential gives accurate predictions of structural energies, forces, elasticity, lattice parameters, free energies, melting point, surface energies, generalized stacking fault energies, dislocation core structures, critical resolved shear stress of screw and edge dislocations. It can also successfully predict the short-range order and segregation effects in the multi-principal element NbMoTaW alloy.
Species
The supported atomic species.
Mo, Nb, Ta, W
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
This potential is designed for Nb-Mo-Ta-W chemistries, including the elementary, binary, ternary and quaternary systems. The potential was trained using LAMMPS version 17Nov2016. Newer LAMMPS may see energy differences, but the relative values should remain to be the same.
Content Other Locations https://arxiv.org/abs/1912.01789
Contributor ufllxg
Maintainer ufllxg
Creator
Publication Year 2020
Item Citation

This Model originally published in [1] is archived in OpenKIM [2-5].

[1] Li X-G, Chen C, Zheng H, Ong SP. Complex Strengthening Mechanisms in the NbMoTaW Multi-Principal Element Alloy. arXiv:191201789 [cond-mat]. 2019Dec;

[2] A spectral neighbor analysis potential for Nb-Mo-Ta-W developed by Xiangguo Li (2019) v000. OpenKIM; 2020. doi:10.25950/c34c3362

[3] Spectral neighbor analysis potential (SNAP) model driver v000. OpenKIM; 2019. doi:10.25950/f4fae493

[4] 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

[5] 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.
Funding Not available
Short KIM ID
The unique KIM identifier code.
MO_560387080449_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.
SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_000
DOI 10.25950/c34c3362
https://doi.org/10.25950/c34c3362
https://search.datacite.org/works/10.25950/c34c3362
KIM Item Type
Specifies whether this is a Portable Model (software implementation of an interatomic model); Portable Model with parameter file (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).
Portable Model using Model Driver SNAP__MD_536750310735_000
DriverSNAP__MD_536750310735_000
KIM API Version2.0
Potential Type snap

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
P 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
N/A vc-unit-conversion mandatory
The model is able to correctly convert its energy and/or forces to different unit sets; 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: W
Species: Ta
Species: Mo
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: Ta
Species: Mo
Species: W
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: Mo
Species: W
Species: Ta


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: Ta
Species: W
Species: Mo


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: W
Species: Mo
Species: Ta
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: Ta
Species: Nb
Species: W
Species: Mo


Cubic Crystal Basic Properties Table

Species: Mo

Species: Nb

Species: Ta

Species: W



Tests

Disclaimer From Model Developer

This potential is designed for Nb-Mo-Ta-W chemistries, including the elementary, binary, ternary and quaternary systems. The potential was trained using LAMMPS version 17Nov2016. Newer LAMMPS may see energy differences, but the relative values should remain to be the same.



Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003

Creators:
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/64cb38c5

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)
Cohesive energy versus lattice constant curve for bcc Mo v003 view 282
Cohesive energy versus lattice constant curve for bcc Nb v003 view 407
Cohesive energy versus lattice constant curve for bcc Ta v003 view 376
Cohesive energy versus lattice constant curve for bcc W v003 view 407
Cohesive energy versus lattice constant curve for diamond Mo v003 view 658
Cohesive energy versus lattice constant curve for diamond Nb v003 view 689
Cohesive energy versus lattice constant curve for diamond Ta v003 view 627
Cohesive energy versus lattice constant curve for diamond W v003 view 501
Cohesive energy versus lattice constant curve for fcc Mo v003 view 439
Cohesive energy versus lattice constant curve for fcc Nb v003 view 627
Cohesive energy versus lattice constant curve for fcc Ta v003 view 533
Cohesive energy versus lattice constant curve for fcc W v003 view 533
Cohesive energy versus lattice constant curve for sc Mo v003 view 407
Cohesive energy versus lattice constant curve for sc Nb v003 view 376
Cohesive energy versus lattice constant curve for sc Ta v003 view 501
Cohesive energy versus lattice constant curve for sc W v003 view 564


Elastic constants for cubic crystals at zero temperature and pressure v006

Creators:
Contributor: tadmor
Publication Year: 2019
DOI: https://doi.org/10.25950/5853fb8f

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)
Elastic constants for bcc Mo at zero temperature v006 view 13660
Elastic constants for bcc Nb at zero temperature v006 view 3164
Elastic constants for bcc Ta at zero temperature v006 view 11529
Elastic constants for bcc W at zero temperature v006 view 7739
Elastic constants for diamond W at zero temperature v001 view 27320
Elastic constants for fcc Mo at zero temperature v006 view 8992
Elastic constants for fcc Nb at zero temperature v006 view 4198
Elastic constants for fcc Ta at zero temperature v006 view 3415
Elastic constants for fcc W at zero temperature v006 view 3948
Elastic constants for sc Mo at zero temperature v006 view 2851
Elastic constants for sc Nb at zero temperature v006 view 2538
Elastic constants for sc Ta at zero temperature v006 view 2569
Elastic constants for sc W at zero temperature v006 view 3133


Relaxed energy as a function of tilt angle for a symmetric tilt grain boundary within a cubic crystal v002

Creators:
Contributor: brunnels
Publication Year: 2019
DOI: https://doi.org/10.25950/4723cee7

Computes grain boundary energy for a range of tilt angles given a crystal structure, tilt axis, and material.
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)
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in bcc Mo v000 view 85589957
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in bcc Mo v000 view 288223656
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in bcc Mo v000 view 184640880
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in bcc Mo v000 view 561591535


Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007

Creators:
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/2765e3bf

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)
Equilibrium zero-temperature lattice constant for bcc Mo v007 view 2130
Equilibrium zero-temperature lattice constant for bcc Nb v007 view 1942
Equilibrium zero-temperature lattice constant for bcc Ta v007 view 2130
Equilibrium zero-temperature lattice constant for bcc W v007 view 1880
Equilibrium zero-temperature lattice constant for diamond Mo v007 view 2632
Equilibrium zero-temperature lattice constant for diamond Nb v007 view 2569
Equilibrium zero-temperature lattice constant for diamond Ta v007 view 2193
Equilibrium zero-temperature lattice constant for diamond W v007 view 2381
Equilibrium zero-temperature lattice constant for fcc Mo v007 view 2036
Equilibrium zero-temperature lattice constant for fcc Nb v007 view 2162
Equilibrium zero-temperature lattice constant for fcc Ta v007 view 1786
Equilibrium zero-temperature lattice constant for fcc W v007 view 2193
Equilibrium zero-temperature lattice constant for sc Mo v007 view 2318
Equilibrium zero-temperature lattice constant for sc Nb v007 view 1880
Equilibrium zero-temperature lattice constant for sc Ta v007 view 2193
Equilibrium zero-temperature lattice constant for sc W v007 view 1629


Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v005

Creators:
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/c339ca32

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)
Equilibrium lattice constants for hcp Mo v005 view 32677
Equilibrium lattice constants for hcp Nb v005 view 36061
Equilibrium lattice constants for hcp Ta v005 view 30453
Equilibrium lattice constants for hcp W v005 view 32427


Linear thermal expansion coefficient of cubic crystal structures v001

Creators:
Contributor: Mwen
Publication Year: 2019
DOI: https://doi.org/10.25950/fc69d82d

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)
Linear thermal expansion coefficient of bcc Mo at 293.15 K under a pressure of 0 MPa v001 view 175668187
Linear thermal expansion coefficient of bcc Ta at 293.15 K under a pressure of 0 MPa v001 view 319561676
Linear thermal expansion coefficient of bcc W at 293.15 K under a pressure of 0 MPa v001 view 301888893


High-symmetry surface energies in cubic lattices and broken bond model v004

Creators:
Contributor: mattbierbaum
Publication Year: 2019
DOI: https://doi.org/10.25950/6c43a4e6

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)
Broken-bond fit of high-symmetry surface energies in bcc Mo v004 view 157245
Broken-bond fit of high-symmetry surface energies in bcc Nb v004 view 224855
Broken-bond fit of high-symmetry surface energies in bcc Ta v004 view 142301
Broken-bond fit of high-symmetry surface energies in bcc W v004 view 129174





Download Dependency

This Model requires a Model Driver. Archives for the Model Driver SNAP__MD_536750310735_000 appear below.


SNAP__MD_536750310735_000.txz Tar+XZ Linux and OS X archive
SNAP__MD_536750310735_000.zip Zip Windows archive

Wiki

Wiki is ready to accept new content.

Login to edit Wiki content