SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_000
Use this Potential
| Title
A single sentence description.
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A spectral neighbor analysis potential for Nb-Mo-Ta-W developed by Xiangguo Li (2019) v000 |
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| 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.
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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.
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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 |
| Driver | SNAP__MD_536750310735_000 |
| KIM API Version | 2.0 |
| 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.
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.
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.
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.
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.
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.
Cubic Crystal Basic Properties Table
Species: MoSpecies: 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.
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.
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.
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 |
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.
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 |
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 |
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 |
Errors
ElasticConstantsCubic__TD_011862047401_006| Test | Error Categories | Link to Error page |
|---|---|---|
| Elastic constants for diamond Mo at zero temperature v001 | other | view |
| Elastic constants for diamond Nb at zero temperature v001 | other | view |
| Elastic constants for diamond Ta at zero temperature v001 | other | view |
ElasticConstantsFirstStrainGradient__TD_361847723785_000
| Test | Error Categories | Link to Error page |
|---|---|---|
| Classical and first strain gradient elastic constants for bcc tungsten | mismatch | view |
ElasticConstantsHexagonal__TD_612503193866_004
| Test | Error Categories | Link to Error page |
|---|---|---|
| Elastic constants for hcp Mo at zero temperature v004 | other | view |
| Elastic constants for hcp Nb at zero temperature v004 | other | view |
| Elastic constants for hcp Ta at zero temperature v004 | other | view |
| Elastic constants for hcp W at zero temperature v004 | other | view |
VacancyFormationEnergyRelaxationVolume__TD_647413317626_000
| Test | Error Categories | Link to Error page |
|---|---|---|
| Monovacancy formation energy and relaxation volume for bcc Mo | mismatch | view |
| Monovacancy formation energy and relaxation volume for bcc Nb | mismatch | view |
| Monovacancy formation energy and relaxation volume for bcc W | mismatch | view |
VacancyFormationMigration__TD_554849987965_000
| Test | Error Categories | Link to Error page |
|---|---|---|
| Vacancy formation and migration energy for bcc Mo | mismatch | view |
| Vacancy formation and migration energy for bcc Nb | mismatch | view |
| Vacancy formation and migration energy for bcc W | mismatch | view |
Download
| SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_000.txz | Tar+XZ | Linux and OS X archive |
| SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_000.zip | Zip | Windows archive |
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 |