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Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000

Interatomic potential for Aluminum (Al), Carbon (C), Titanium (Ti).
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Title
A single sentence description.
Tersoff-style three-body potential for TiAlC developed by Plummer and Tucker (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.
This is a bond-order potential for the Ti3AlC2 MAX phase developed within the Tersoff formalism. Parameters were determined by independently considering each interatomic interaction present in the system and fitting them to the relevant structural, elastic, and defect properties for a number of unary, binary, and ternary structures.
Species
The supported atomic species.
Al, C, Ti
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin https://www.ctcms.nist.gov/potentials/entry/2019--Plummer-G-Tucker-G-J--Ti-Al-C/
Contributor I Nikiforov
Maintainer I Nikiforov
Developer Gabriel Plummer
Garritt J. Tucker
Published on KIM 2022
How to Cite

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

[1] Plummer G, Tucker GJ. Bond-order potentials for the \mathrmTi_3\mathrmAlC_2 and \mathrmTi_3\mathrmSiC_2 MAX phases. Phys Rev B [Internet]. 2019Dec;100(21):214114. Available from: https://link.aps.org/doi/10.1103/PhysRevB.100.214114 doi:10.1103/PhysRevB.100.214114 — (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] Plummer G, Tucker GJ. Tersoff-style three-body potential for TiAlC developed by Plummer and Tucker (2019) v000. OpenKIM; 2022. doi:10.25950/3cac382d

[3] Brink T, Thompson AP, Farrell DE, Wen M, Tersoff J, Nord J, et al. Model driver for Tersoff-style potentials ported from LAMMPS v005. OpenKIM; 2021. doi:10.25950/9a7dc96c

[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.
Citations

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Funding Not available
Short KIM ID
The unique KIM identifier code.
MO_736419017411_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.
Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000
DOI 10.25950/3cac382d
https://doi.org/10.25950/3cac382d
https://commons.datacite.org/doi.org/10.25950/3cac382d
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 Tersoff_LAMMPS__MD_077075034781_005
DriverTersoff_LAMMPS__MD_077075034781_005
KIM API Version2.2
Potential Type tersoff

(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


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: Ti
Species: C
Species: Al


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: Ti
Species: C
Species: Al


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: Ti
Species: Al
Species: C


Dislocation Core Energies

This graph shows the dislocation core energy of a cubic crystal at zero temperature and pressure for a specific set of dislocation core cutoff radii. After obtaining the total energy of the system from conjugate gradient minimizations, non-singular, isotropic and anisotropic elasticity are applied to obtain the dislocation core energy for each of these supercells with different dipole distances. Graphs are generated for each species supported by the model.

(No matching species)

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: Ti
Species: Al
Species: C


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: Ti
Species: Al
Species: C


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.

Species: Al


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: Al
Species: Ti
Species: C


Cubic Crystal Basic Properties Table

Species: Al

Species: C

Species: Ti





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 multiplied 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 Al v004 view 2656
Cohesive energy versus lattice constant curve for bcc C v004 view 3730
Cohesive energy versus lattice constant curve for bcc Ti v004 view 2516
Cohesive energy versus lattice constant curve for diamond Al v004 view 3392
Cohesive energy versus lattice constant curve for diamond C v004 view 3680
Cohesive energy versus lattice constant curve for diamond Ti v004 view 2596
Cohesive energy versus lattice constant curve for fcc Al v004 view 2447
Cohesive energy versus lattice constant curve for fcc C v004 view 4196
Cohesive energy versus lattice constant curve for fcc Ti v004 view 2596
Cohesive energy versus lattice constant curve for sc Al v004 view 2387
Cohesive energy versus lattice constant curve for sc C v004 view 3680
Cohesive energy versus lattice constant curve for sc Ti v004 view 2317


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 multiplied 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 Al at zero temperature v006 view 11517
Elastic constants for bcc C at zero temperature v006 view 21792
Elastic constants for bcc Ti at zero temperature v006 view 4920
Elastic constants for diamond Al at zero temperature v001 view 8945
Elastic constants for diamond C at zero temperature v001 view 40629
Elastic constants for fcc Al at zero temperature v006 view 14243
Elastic constants for fcc C at zero temperature v006 view 12002
Elastic constants for fcc Ti at zero temperature v006 view 11100
Elastic constants for sc Al at zero temperature v006 view 13328
Elastic constants for sc C at zero temperature v006 view 12612
Elastic constants for sc Ti at zero temperature v006 view 11219


Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002

Creators:
Contributor: ilia
Publication Year: 2024
DOI: https://doi.org/10.25950/2f2c4ad3

Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied 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 crystal structure and energy for AlTi in AFLOW crystal prototype A2B_oC12_65_acg_h v002 view 64892
Equilibrium crystal structure and energy for AlTi in AFLOW crystal prototype A2B_tI24_141_2e_e v002 view 50431
Equilibrium crystal structure and energy for AlTi in AFLOW crystal prototype A3B_cP4_221_c_a v002 view 84335
Equilibrium crystal structure and energy for AlTi in AFLOW crystal prototype A3B_tI8_139_ad_b v002 view 53712
Equilibrium crystal structure and energy for AlC in AFLOW crystal prototype A4B3_hR7_166_2c_ac v002 view 116688
Equilibrium crystal structure and energy for CTi in AFLOW crystal prototype A5B8_hR13_166_abd_ch v002 view 168517
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF16_227_c v002 view 197348
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF240_202_h2i v002 view 1906550
Equilibrium crystal structure and energy for Al in AFLOW crystal prototype A_cF4_225_a v002 view 77449
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_cF4_225_a v002 view 63494
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF8_227_a v002 view 132517
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_206_c v002 view 76344
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_229_f v002 view 113228
Equilibrium crystal structure and energy for Al in AFLOW crystal prototype A_cI2_229_a v002 view 71706
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_cI2_229_a v002 view 84001
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI8_214_a v002 view 68720
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP1_221_a v002 view 66847
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP20_221_gj v002 view 111461
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_bc2f v002 view 47393
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_e2f v002 view 80614
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP16_194_e3f v002 view 47818
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP2_191_c v002 view 105351
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_hP2_194_c v002 view 47879
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_hP3_191_ad v002 view 55142
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_bc v002 view 39312
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_f v002 view 75976
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP8_194_ef v002 view 42775
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR10_166_5c v002 view 48730
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR14_166_7c v002 view 127143
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR2_166_c v002 view 36517
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR4_166_2c v002 view 59044
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR60_166_2h4i v002 view 142300
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_mC16_12_4i v002 view 62036
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_mn v002 view 355734
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_pq v002 view 85003
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_65_gh v002 view 79437
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_67_m v002 view 73768
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oI120_71_lmn6o v002 view 456373
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oP16_62_4c v002 view 64344
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_tI8_139_h v002 view 46299
Equilibrium crystal structure and energy for AlTi in AFLOW crystal prototype AB2_cF12_216_a_bc v002 view 120738
Equilibrium crystal structure and energy for CTi in AFLOW crystal prototype AB2_cF48_227_c_e v002 view 489429
Equilibrium crystal structure and energy for AlCTi in AFLOW crystal prototype AB2C3_hP12_194_b_f_af v001 view 57054
Equilibrium crystal structure and energy for AlTi in AFLOW crystal prototype AB3_cF16_225_a_bc v002 view 134505
Equilibrium crystal structure and energy for AlTi in AFLOW crystal prototype AB3_hP8_194_c_h v002 view 60811
Equilibrium crystal structure and energy for CTi in AFLOW crystal prototype AB_cF8_225_a_b v002 view 97915
Equilibrium crystal structure and energy for AlCTi in AFLOW crystal prototype ABC2_hP8_194_c_a_f v001 view 90774
Equilibrium crystal structure and energy for AlCTi in AFLOW crystal prototype ABC3_cP5_221_a_b_c v001 view 69084


Relaxed energy as a function of tilt angle for a symmetric tilt grain boundary within a cubic crystal v003

Creators:
Contributor: brunnels
Publication Year: 2022
DOI: https://doi.org/10.25950/2c59c9d6

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 multiplied 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 fcc Al v003 view 69932559
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Al v001 view 257366813
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Al v001 view 116245964
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Al v001 view 765851824


Cohesive energy and equilibrium lattice constant of hexagonal 2D crystalline layers v002

Creators: Ilia Nikiforov
Contributor: ilia
Publication Year: 2019
DOI: https://doi.org/10.25950/dd36239b

Given atomic species and structure type (graphene-like, 2H, or 1T) of a 2D hexagonal monolayer crystal, as well as an initial guess at the lattice spacing, this Test Driver calculates the equilibrium lattice spacing and cohesive energy using Polak-Ribiere conjugate gradient minimization in LAMMPS
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied 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 and equilibrium lattice constant of graphene v002 view 1006


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 multiplied 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 Al v007 view 7887
Equilibrium zero-temperature lattice constant for bcc C v007 view 8255
Equilibrium zero-temperature lattice constant for bcc Ti v007 view 4547
Equilibrium zero-temperature lattice constant for diamond Al v007 view 5404
Equilibrium zero-temperature lattice constant for diamond C v007 view 7790
Equilibrium zero-temperature lattice constant for diamond Ti v007 view 6374
Equilibrium zero-temperature lattice constant for fcc Al v007 view 4063
Equilibrium zero-temperature lattice constant for fcc C v007 view 8016
Equilibrium zero-temperature lattice constant for fcc Ti v007 view 7271
Equilibrium zero-temperature lattice constant for sc Al v007 view 9926
Equilibrium zero-temperature lattice constant for sc C v007 view 8355
Equilibrium zero-temperature lattice constant for sc Ti v007 view 3354


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 multiplied 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 Al v005 view 65634
Equilibrium lattice constants for hcp Ti v005 view 37309


Linear thermal expansion coefficient of cubic crystal structures v002

Creators:
Contributor: mjwen
Publication Year: 2024
DOI: https://doi.org/10.25950/9d9822ec

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 multiplied 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 diamond C at 293.15 K under a pressure of 0 MPa v002 view 3244462
Linear thermal expansion coefficient of fcc Al at 293.15 K under a pressure of 0 MPa v002 view 5975078


Phonon dispersion relations for an fcc lattice v004

Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2019
DOI: https://doi.org/10.25950/64f4999b

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 multiplied 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)
Phonon dispersion relations for fcc Al v004 view 131781


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 multiplied 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 fcc Al v004 view 185493


Monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals v001

Creators:
Contributor: efuem
Publication Year: 2023
DOI: https://doi.org/10.25950/fca89cea

Computes the monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied 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)
Monovacancy formation energy and relaxation volume for fcc Al view 771469
Monovacancy formation energy and relaxation volume for hcp Ti view 535000


Vacancy formation and migration energies for cubic and hcp monoatomic crystals v001

Creators:
Contributor: efuem
Publication Year: 2023
DOI: https://doi.org/10.25950/c27ba3cd

Computes the monovacancy formation and migration energies for cubic and hcp monoatomic crystals.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied 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)
Vacancy formation and migration energy for fcc Al view 1619283
Vacancy formation and migration energy for hcp Ti view 4904156


ElasticConstantsCubic__TD_011862047401_006
Test Error Categories Link to Error page
Elastic constants for diamond Ti at zero temperature v001 other view

ElasticConstantsHexagonal__TD_612503193866_004

EquilibriumCrystalStructure__TD_457028483760_000

EquilibriumCrystalStructure__TD_457028483760_002

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_002

LatticeConstantHexagonalEnergy__TD_942334626465_005
Test Error Categories Link to Error page
Equilibrium lattice constants for hcp C v005 other view

LinearThermalExpansionCoeffCubic__TD_522633393614_001

PhononDispersionCurve__TD_530195868545_004
Test Error Categories Link to Error page
Phonon dispersion relations for fcc Al v004 other view

StackingFaultFccCrystal__TD_228501831190_002
Test Error Categories Link to Error page
Stacking and twinning fault energies for fcc Al v002 other view

SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004
Test Error Categories Link to Error page
Broken-bond fit of high-symmetry surface energies in fcc Al v004 other view

No Driver
Verification Check Error Categories Link to Error page
MemoryLeak__VC_561022993723_004 other view
PeriodicitySupport__VC_895061507745_004 other view




This Model requires a Model Driver. Archives for the Model Driver Tersoff_LAMMPS__MD_077075034781_005 appear below.


Tersoff_LAMMPS__MD_077075034781_005.txz Tar+XZ Linux and OS X archive
Tersoff_LAMMPS__MD_077075034781_005.zip Zip Windows archive
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