Jump to: Tests | Visualizers | Files | Wiki

Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000

Interatomic potential for Aluminum (Al), Carbon (C), Titanium (Ti).
Use this Potential

Title
A single sentence description.
Tersoff-style three-body potential for TiAlC developed by Plummer 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.
This is the second iteration of the 2019 Plummer et al. Tersoff potential for TiAlC. This iteration is more suitable for deformation studies rather than irradiation tolerance.
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/2021--Plummer-G-Rathod-H-Srivastava-A-et-al--Ti-Al-C/
Contributor I Nikiforov
Maintainer I Nikiforov
Developer Gabriel Plummer
Hemant J. Rathod
Ankit Srivastava
Miladin Radovic
Thierry Ouisse
Melike Yildizhan
Per O. Å. Persson
Konstantina Lambrinou
Michel W. Barsoum
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, Rathod H, Srivastava A, Radovic M, Ouisse T, Yildizhan M, et al. On the origin of kinking in layered crystalline solids. Materials Today [Internet]. 2021;43:45–52. Available from: https://www.sciencedirect.com/science/article/pii/S1369702120304223 doi:10.1016/j.mattod.2020.11.014 — (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, Rathod HJ, Srivastava A, Radovic M, Ouisse T, Yildizhan M, et al. Tersoff-style three-body potential for TiAlC developed by Plummer et al. (2021) v000. OpenKIM; 2022. doi:10.25950/7fbedfa8

[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

This panel presents information regarding the papers that have cited the interatomic potential (IP) whose page you are on.

The OpenKIM machine learning based Deep Citation framework is used to determine whether the citing article actually used the IP in computations (denoted by "USED") or only provides it as a background citation (denoted by "NOT USED"). For more details on Deep Citation and how to work with this panel, click the documentation link at the top of the panel.

The word cloud to the right is generated from the abstracts of IP principle source(s) (given below in "How to Cite") and the citing articles that were determined to have used the IP in order to provide users with a quick sense of the types of physical phenomena to which this IP is applied.

The bar chart shows the number of articles that cited the IP per year. Each bar is divided into green (articles that USED the IP) and blue (articles that did NOT USE the IP).

Users are encouraged to correct Deep Citation errors in determination by clicking the speech icon next to a citing article and providing updated information. This will be integrated into the next Deep Citation learning cycle, which occurs on a regular basis.

OpenKIM acknowledges the support of the Allen Institute for AI through the Semantic Scholar project for providing citation information and full text of articles when available, which are used to train the Deep Citation ML algorithm.

This panel provides information on past usage of this interatomic potential (IP) powered by the OpenKIM Deep Citation framework. The word cloud indicates typical applications of the potential. The bar chart shows citations per year of this IP (bars are divided into articles that used the IP (green) and those that did not (blue)). The complete list of articles that cited this IP is provided below along with the Deep Citation determination on usage. See the Deep Citation documentation for more information.

Help us to determine which of the papers that cite this potential actually used it to perform calculations. If you know, click the  .
Funding Not available
Short KIM ID
The unique KIM identifier code.
MO_992900971352_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_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000
DOI 10.25950/7fbedfa8
https://doi.org/10.25950/7fbedfa8
https://commons.datacite.org/doi.org/10.25950/7fbedfa8
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: Al
Species: Ti
Species: C


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: Al
Species: Ti
Species: C


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: C
Species: Ti
Species: Al


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: Al
Species: C
Species: Ti


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: C
Species: Al
Species: Ti


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 2870
Cohesive energy versus lattice constant curve for bcc C v004 view 3511
Cohesive energy versus lattice constant curve for bcc Ti v004 view 2626
Cohesive energy versus lattice constant curve for diamond Al v004 view 2566
Cohesive energy versus lattice constant curve for diamond C v004 view 4049
Cohesive energy versus lattice constant curve for diamond Ti v004 view 2650
Cohesive energy versus lattice constant curve for fcc Al v004 view 2496
Cohesive energy versus lattice constant curve for fcc C v004 view 4049
Cohesive energy versus lattice constant curve for fcc Ti v004 view 2650
Cohesive energy versus lattice constant curve for sc Al v004 view 2407
Cohesive energy versus lattice constant curve for sc C v004 view 3591
Cohesive energy versus lattice constant curve for sc Ti v004 view 2377


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 5293
Elastic constants for bcc C at zero temperature v006 view 14350
Elastic constants for bcc Ti at zero temperature v006 view 5106
Elastic constants for diamond Al at zero temperature v001 view 16142
Elastic constants for diamond C at zero temperature v001 view 41803
Elastic constants for fcc Al at zero temperature v006 view 5404
Elastic constants for fcc C at zero temperature v006 view 10911
Elastic constants for fcc Ti at zero temperature v006 view 9837
Elastic constants for sc Al at zero temperature v006 view 10772
Elastic constants for sc C at zero temperature v006 view 8312
Elastic constants for sc Ti at zero temperature v006 view 4659


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 87388
Equilibrium crystal structure and energy for AlTi in AFLOW crystal prototype A2B_tI24_141_2e_e v002 view 47150
Equilibrium crystal structure and energy for AlTi in AFLOW crystal prototype A3B_cP4_221_c_a v002 view 95633
Equilibrium crystal structure and energy for AlTi in AFLOW crystal prototype A3B_tI8_139_ad_b v002 view 88639
Equilibrium crystal structure and energy for AlC in AFLOW crystal prototype A4B3_hR7_166_2c_ac v002 view 43140
Equilibrium crystal structure and energy for CTi in AFLOW crystal prototype A5B8_hR13_166_abd_ch v002 view 58390
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF16_227_c v002 view 216960
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF240_202_h2i v002 view 1592117
Equilibrium crystal structure and energy for Al in AFLOW crystal prototype A_cF4_225_a v002 view 61841
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_cF4_225_a v002 view 93424
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF8_227_a v002 view 122357
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_206_c v002 view 96369
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_229_f v002 view 79839
Equilibrium crystal structure and energy for Al in AFLOW crystal prototype A_cI2_229_a v002 view 61473
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_cI2_229_a v002 view 83265
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI8_214_a v002 view 69266
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP1_221_a v002 view 64344
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP20_221_gj v002 view 102553
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_bc2f v002 view 47636
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_e2f v002 view 52271
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP16_194_e3f v002 view 48183
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP2_191_c v002 view 100492
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_hP2_194_c v002 view 72884
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_hP3_191_ad v002 view 41378
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_bc v002 view 55510
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_f v002 view 46421
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP8_194_ef v002 view 43200
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR10_166_5c v002 view 51464
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR14_166_7c v002 view 55656
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR2_166_c v002 view 38218
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR4_166_2c v002 view 37975
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR60_166_2h4i v002 view 161257
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_mC16_12_4i v002 view 55535
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_mn v002 view 270382
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_pq v002 view 93940
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_65_gh v002 view 88713
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_67_m v002 view 58269
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oI120_71_lmn6o v002 view 287516
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oP16_62_4c v002 view 66185
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_tI8_139_h v002 view 44233
Equilibrium crystal structure and energy for AlTi in AFLOW crystal prototype AB2_cF12_216_a_bc v002 view 126259
Equilibrium crystal structure and energy for CTi in AFLOW crystal prototype AB2_cF48_227_c_e v002 view 246746
Equilibrium crystal structure and energy for AlCTi in AFLOW crystal prototype AB2C3_hP12_194_b_f_af v001 view 58755
Equilibrium crystal structure and energy for AlTi in AFLOW crystal prototype AB3_cF16_225_a_bc v002 view 79110
Equilibrium crystal structure and energy for AlTi in AFLOW crystal prototype AB3_hP8_194_c_h v002 view 77154
Equilibrium crystal structure and energy for CTi in AFLOW crystal prototype AB_cF8_225_a_b v002 view 81498
Equilibrium crystal structure and energy for AlTi in AFLOW crystal prototype AB_tP2_123_a_d v002 view 61611
Equilibrium crystal structure and energy for AlCTi in AFLOW crystal prototype ABC2_hP8_194_c_a_f v001 view 62522
Equilibrium crystal structure and energy for AlCTi in AFLOW crystal prototype ABC3_cP5_221_a_b_c v001 view 99682


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 69886826
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Al v001 view 257506844
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Al v001 view 116170190
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Al v001 view 766911281


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 820


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 3802
Equilibrium zero-temperature lattice constant for bcc C v007 view 8554
Equilibrium zero-temperature lattice constant for bcc Ti v007 view 7131
Equilibrium zero-temperature lattice constant for diamond Al v007 view 9290
Equilibrium zero-temperature lattice constant for diamond C v007 view 7193
Equilibrium zero-temperature lattice constant for diamond Ti v007 view 9339
Equilibrium zero-temperature lattice constant for fcc Al v007 view 8275
Equilibrium zero-temperature lattice constant for fcc C v007 view 6150
Equilibrium zero-temperature lattice constant for fcc Ti v007 view 7658
Equilibrium zero-temperature lattice constant for sc Al v007 view 4696
Equilibrium zero-temperature lattice constant for sc C v007 view 7857
Equilibrium zero-temperature lattice constant for sc Ti v007 view 3839


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 62342
Equilibrium lattice constants for hcp Ti v005 view 56265


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 4496961
Linear thermal expansion coefficient of fcc Al at 293.15 K under a pressure of 0 MPa v002 view 8708495


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 96487


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 194275


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 752770
Monovacancy formation energy and relaxation volume for hcp Ti view 507761


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 2256247
Vacancy formation and migration energy for hcp Ti view 5662962


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

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
Wiki is ready to accept new content.

Login to edit Wiki content