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MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_000

Interatomic potential for Hafnium (Hf), Niobium (Nb), Tantalum (Ta), Titanium (Ti), Zirconium (Zr).
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Title
A single sentence description.
MEAM potential for HfNbTaTiZr alloy developed by Huang et al. (2021) 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 modified embedded-atom method (MEAM) interatomic potential with good accuracy for studying chemical short-range order (CSRO) in the HfNbTaTiZr alloy system was developed. The potential accuracy was further validated on the formation enthalpies, lattice constants, and melting points for the solid solutions.
Species
The supported atomic species.
Hf, Nb, Ta, Ti, Zr
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin Files are provided by Xiusong Huang (Tsinghua University) on Feb 12, 2021, and posted with his permission.
Contributor Yaser Afshar
Maintainer Yaser Afshar
Developer Xiusong Huang
Lehua Liu
Xianbao Duan
Wei-Bing Liao
Jianjun Huang
Huibin Sun
Chunyan Yu
Publication Year 2021
Item Citation

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

[1] Huang X, Liu L, Duan X, Liao W, Huang J, Sun H, et al. Atomistic simulation of chemical short-range order in HfNbTaZr high entropy alloy based on a newly-developed interatomic potential. Materials & Design. 2021;202:109560. doi:10.1016/j.matdes.2021.109560 — (Primary Source) A primary source is a reference directly related to the item documenting its development, as opposed to other sources that are provided as background information.

[2] MEAM potential for HfNbTaTiZr alloy developed by Huang et al. (2021) v000. OpenKIM; 2021. doi:10.25950/e8d4e374

[3] The modified embedded atom method (MEAM) potential v000. OpenKIM; 2020. doi:10.25950/2c9d988b

[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_893505888031_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.
MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_000
DOI 10.25950/e8d4e374
https://doi.org/10.25950/e8d4e374
https://search.datacite.org/works/10.25950/e8d4e374
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 MEAM_LAMMPS__MD_249792265679_000
DriverMEAM_LAMMPS__MD_249792265679_000
KIM API Version2.2
Potential Type meam

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
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
P 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: Ta
Species: Zr
Species: Ti
Species: Hf
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: Nb
Species: Zr
Species: Hf
Species: Ti


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: Zr
Species: Ti
Species: Ta
Species: Nb
Species: Hf


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: Ti
Species: Hf
Species: Ta
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
Species: Ti
Species: Ta
Species: Hf


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: Zr
Species: Hf
Species: Nb
Species: Ta
Species: Ti


Cubic Crystal Basic Properties Table

Species: Hf

Species: Nb

Species: Ta

Species: Ti

Species: Zr



Tests



Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003

Creators: Daniel S. Karls
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 Hf v003 view 14859
Cohesive energy versus lattice constant curve for bcc Nb v003 view 15686
Cohesive energy versus lattice constant curve for bcc Ta v003 view 15781
Cohesive energy versus lattice constant curve for bcc Ti v003 view 15081
Cohesive energy versus lattice constant curve for bcc Zr v003 view 14127
Cohesive energy versus lattice constant curve for diamond Hf v003 view 13586
Cohesive energy versus lattice constant curve for diamond Nb v003 view 15845
Cohesive energy versus lattice constant curve for diamond Ta v003 view 16036
Cohesive energy versus lattice constant curve for diamond Ti v003 view 14699
Cohesive energy versus lattice constant curve for diamond Zr v003 view 16418
Cohesive energy versus lattice constant curve for fcc Hf v003 view 14509
Cohesive energy versus lattice constant curve for fcc Nb v003 view 15431
Cohesive energy versus lattice constant curve for fcc Ta v003 view 15813
Cohesive energy versus lattice constant curve for fcc Ti v003 view 15877
Cohesive energy versus lattice constant curve for fcc Zr v003 view 14890
Cohesive energy versus lattice constant curve for sc Hf v003 view 14986
Cohesive energy versus lattice constant curve for sc Nb v003 view 15113
Cohesive energy versus lattice constant curve for sc Ta v003 view 14922
Cohesive energy versus lattice constant curve for sc Ti v003 view 13968
Cohesive energy versus lattice constant curve for sc Zr v003 view 15622


Elastic constants for cubic crystals at zero temperature and pressure v006

Creators: Junhao Li and Ellad Tadmor
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 Hf at zero temperature v006 view 3691
Elastic constants for bcc Nb at zero temperature v006 view 3627
Elastic constants for bcc Ta at zero temperature v006 view 3341
Elastic constants for bcc Ti at zero temperature v006 view 3468
Elastic constants for bcc Zr at zero temperature v006 view 3214
Elastic constants for diamond Nb at zero temperature v001 view 10913
Elastic constants for fcc Hf at zero temperature v006 view 3500
Elastic constants for fcc Nb at zero temperature v006 view 3373
Elastic constants for fcc Ta at zero temperature v006 view 13681
Elastic constants for fcc Ti at zero temperature v006 view 3627
Elastic constants for fcc Zr at zero temperature v006 view 3182
Elastic constants for sc Hf at zero temperature v006 view 3182
Elastic constants for sc Nb at zero temperature v006 view 3277
Elastic constants for sc Ta at zero temperature v006 view 3054
Elastic constants for sc Ti at zero temperature v006 view 3086
Elastic constants for sc Zr at zero temperature v006 view 3277


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

Creators: Daniel S. Karls and Junhao Li
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 Hf v007 view 2991
Equilibrium zero-temperature lattice constant for bcc Nb v007 view 3023
Equilibrium zero-temperature lattice constant for bcc Ta v007 view 3214
Equilibrium zero-temperature lattice constant for bcc Ti v007 view 3214
Equilibrium zero-temperature lattice constant for bcc Zr v007 view 3341
Equilibrium zero-temperature lattice constant for diamond Hf v007 view 4423
Equilibrium zero-temperature lattice constant for diamond Nb v007 view 3754
Equilibrium zero-temperature lattice constant for diamond Ta v007 view 3500
Equilibrium zero-temperature lattice constant for diamond Ti v007 view 3436
Equilibrium zero-temperature lattice constant for diamond Zr v007 view 3468
Equilibrium zero-temperature lattice constant for fcc Hf v007 view 3054
Equilibrium zero-temperature lattice constant for fcc Nb v007 view 3468
Equilibrium zero-temperature lattice constant for fcc Ta v007 view 3277
Equilibrium zero-temperature lattice constant for fcc Ti v007 view 3373
Equilibrium zero-temperature lattice constant for fcc Zr v007 view 3468
Equilibrium zero-temperature lattice constant for sc Hf v007 view 3404
Equilibrium zero-temperature lattice constant for sc Nb v007 view 3214
Equilibrium zero-temperature lattice constant for sc Ta v007 view 3341
Equilibrium zero-temperature lattice constant for sc Ti v007 view 3532
Equilibrium zero-temperature lattice constant for sc Zr v007 view 3436


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

Creators: Daniel S. Karls and Junhao Li
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 Hf v005 view 28476
Equilibrium lattice constants for hcp Nb v005 view 32008
Equilibrium lattice constants for hcp Ta v005 view 32867
Equilibrium lattice constants for hcp Ti v005 view 31149
Equilibrium lattice constants for hcp Zr v005 view 31340


Linear thermal expansion coefficient of cubic crystal structures v001

Creators: Mingjian Wen
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 Ta at 293.15 K under a pressure of 0 MPa v001 view 89213850


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

Creators: Matt Bierbaum
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 Nb v004 view 39294
Broken-bond fit of high-symmetry surface energies in bcc Ta v004 view 52084


Errors

ElasticConstantsCubic__TD_011862047401_006

ElasticConstantsHexagonal__TD_612503193866_004

VacancyFormationEnergyRelaxationVolume__TD_647413317626_000

VacancyFormationMigration__TD_554849987965_000




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MEAM_LAMMPS__MD_249792265679_000.txz Tar+XZ Linux and OS X archive
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