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MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_002

Interatomic potential for Oxygen (O), Silver (Ag), Tantalum (Ta).
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Title
A single sentence description.
MEAM potential for perovskite silver tantalate (AgTaO3) developed by Gao et al. (2013) v002
Citations

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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.
A set of parameters for the modified embedded atom method (MEAM) potential was developed to describe the perovskite silver tantalate (AgTaO3). First, MEAM parameters for AgO and TaO were determined based on the structural and elastic properties of the materials in a B1 reference structure predicted by density-functional theory (DFT). Then, using the fitted binary parameters, additional potential parameters were adjusted to enable the empirical potential to reproduce DFT-predicted lattice structure, elastic constants, cohesive energy, and equation of state for the ternary AgTaO3. Finally, thermal expansion was predicted by a molecular dynamics (MD) simulation using the newly developed potential and compared directly to experimental values. The agreement with known experimental data for AgTaO3 is satisfactory and confirms that the new empirical model is a good starting point for further MD studies.
Species
The supported atomic species.
Ag, O, Ta
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin NIST IPRP (https://www.ctcms.nist.gov/potentials/Ag.html#AgTaO3)
Content Other Locations https://openkim.org/id/Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_000
Contributor Yaser Afshar
Maintainer Yaser Afshar
Developer Hongyu Gao
Alberto Otero de la Roza
Samir Aouadi
Erin R. Johnson
Ashlie Martini
Published on KIM 2023
How to Cite

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

[1] Gao H, Otero-de-la-Roza A, Aouadi SM, Johnson ER, Martini A. An empirical model for silver tantalate. Modelling and Simulation in Materials Science and Engineering. 2013May;21(5):055002. doi:10.1088/0965-0393/21/5/055002 — (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] Gao H, Roza AO de la, Aouadi S, Johnson ER, Martini A. MEAM potential for perovskite silver tantalate (AgTaO3) developed by Gao et al. (2013) v002. OpenKIM; 2023. doi:10.25950/accd9565

[3] Afshar Y, Hütter S, Rudd RE, Stukowski A, Tipton WW, Trinkle DR, et al. The modified embedded atom method (MEAM) potential v002. OpenKIM; 2023. doi:10.25950/ee5eba52

[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_112077942578_002
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_GaoOteroAouadi_2013_AgTaO__MO_112077942578_002
DOI 10.25950/accd9565
https://doi.org/10.25950/accd9565
https://commons.datacite.org/doi.org/10.25950/accd9565
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_002
DriverMEAM_LAMMPS__MD_249792265679_002
KIM API Version2.2
Potential Type meam
Previous Version MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_001

(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
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


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: Ag
Species: O
Species: Ta


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: Ag
Species: O
Species: Ta


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: Ag
Species: O
Species: Ta


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: Ta
Species: Ag
Species: O


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: Ta
Species: O
Species: Ag


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.

Species: Ag


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: Ag


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: O
Species: Ta
Species: Ag


Cubic Crystal Basic Properties Table

Species: Ag

Species: O

Species: Ta





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 Ag v004 view 4068
Cohesive energy versus lattice constant curve for bcc O v004 view 3681
Cohesive energy versus lattice constant curve for bcc Ta v004 view 4049
Cohesive energy versus lattice constant curve for diamond Ag v004 view 3660
Cohesive energy versus lattice constant curve for diamond O v004 view 4049
Cohesive energy versus lattice constant curve for diamond Ta v004 view 3902
Cohesive energy versus lattice constant curve for fcc Ag v004 view 4257
Cohesive energy versus lattice constant curve for fcc O v004 view 3976
Cohesive energy versus lattice constant curve for fcc Ta v004 view 3755
Cohesive energy versus lattice constant curve for sc Ag v004 view 3760
Cohesive energy versus lattice constant curve for sc O v004 view 3976
Cohesive energy versus lattice constant curve for sc Ta v004 view 3730


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 Ag at zero temperature v006 view 25620
Elastic constants for bcc O at zero temperature v006 view 14135
Elastic constants for bcc Ta at zero temperature v006 view 37767
Elastic constants for diamond Ag at zero temperature v001 view 22970
Elastic constants for diamond Ta at zero temperature v001 view 17595
Elastic constants for fcc Ag at zero temperature v006 view 26871
Elastic constants for fcc O at zero temperature v006 view 15534
Elastic constants for fcc Ta at zero temperature v006 view 14790
Elastic constants for sc Ag at zero temperature v006 view 32099
Elastic constants for sc O at zero temperature v006 view 15178
Elastic constants for sc Ta at zero temperature v006 view 17522


Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001

Creators:
Contributor: ilia
Publication Year: 2023
DOI: https://doi.org/10.25950/e8a7ed84

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 AgO in AFLOW crystal prototype A2B_cP6_224_b_a v001 view 72383
Equilibrium crystal structure and energy for AgO in AFLOW crystal prototype A2B_hP3_164_d_a v001 view 51682
Equilibrium crystal structure and energy for OTa in AFLOW crystal prototype A2B_tP6_136_f_a v001 view 40491
Equilibrium crystal structure and energy for OTa in AFLOW crystal prototype A3B2_mC20_12_3i_2i v001 view 184493
Equilibrium crystal structure and energy for AgO in AFLOW crystal prototype A3B_hP8_162_k_c v001 view 66700
Equilibrium crystal structure and energy for OTa in AFLOW crystal prototype A5B2_mC14_5_a2c_c v001 view 58749
Equilibrium crystal structure and energy for OTa in AFLOW crystal prototype A5B2_mC28_15_e2f_f v001 view 173008
Equilibrium crystal structure and energy for OTa in AFLOW crystal prototype A5B2_oP7_47_afgj_bc v001 view 108075
Equilibrium crystal structure and energy for Ag in AFLOW crystal prototype A_cF4_225_a v001 view 87388
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_cF4_225_a v001 view 87093
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_cI2_229_a v001 view 67216
Equilibrium crystal structure and energy for Ag in AFLOW crystal prototype A_hP2_194_c v001 view 75314
Equilibrium crystal structure and energy for Ag in AFLOW crystal prototype A_hP4_194_ac v001 view 75461
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hP4_194_f v001 view 78038
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hR2_166_c v001 view 134799
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_mC16_12_2ij v001 view 220273
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_mC4_12_i v001 view 109989
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_oC12_63_cg v001 view 84295
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_oP24_61_3c v001 view 389232
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_tP22_136_af2i v001 view 163069
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_tP22_81_g5h v001 view 154382
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_tP30_113_c3e2f v001 view 129793
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_tP30_136_af2ij v001 view 135388
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_tP4_127_g v001 view 69498
Equilibrium crystal structure and energy for OTa in AFLOW crystal prototype AB2_cI24_217_c_abc v001 view 128689
Equilibrium crystal structure and energy for AgOTa in AFLOW crystal prototype AB3C_hR10_161_a_b_a v000 view 339538
Equilibrium crystal structure and energy for AgOTa in AFLOW crystal prototype AB3C_hR10_167_a_e_b v000 view 134799
Equilibrium crystal structure and energy for OTa in AFLOW crystal prototype AB4_tP5_123_c_abh v001 view 46013
Equilibrium crystal structure and energy for AgO in AFLOW crystal prototype AB_cF8_216_a_c v001 view 97032
Equilibrium crystal structure and energy for OTa in AFLOW crystal prototype AB_cF8_225_a_b v001 view 100198


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 AgOTa in AFLOW crystal prototype A2B11C4_hR34_167_c_cef_be v001 view 280347
Equilibrium crystal structure and energy for AgO in AFLOW crystal prototype A2B3_cP10_224_b_d v002 view 61671
Equilibrium crystal structure and energy for AgO in AFLOW crystal prototype A2B3_oF40_43_b_ab v002 view 103839


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 Ag v000 view 21509554
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Ag v000 view 63651622
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Ag v000 view 31105545
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Ag v000 view 124991854


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 Ag v007 view 19289
Equilibrium zero-temperature lattice constant for bcc O v007 view 11498
Equilibrium zero-temperature lattice constant for bcc Ta v007 view 11348
Equilibrium zero-temperature lattice constant for diamond Ag v007 view 12751
Equilibrium zero-temperature lattice constant for diamond O v007 view 12154
Equilibrium zero-temperature lattice constant for diamond Ta v007 view 11488
Equilibrium zero-temperature lattice constant for fcc Ag v007 view 10528
Equilibrium zero-temperature lattice constant for fcc O v007 view 11736
Equilibrium zero-temperature lattice constant for fcc Ta v007 view 11726
Equilibrium zero-temperature lattice constant for sc Ag v007 view 24810
Equilibrium zero-temperature lattice constant for sc O v007 view 10822
Equilibrium zero-temperature lattice constant for sc Ta v007 view 9350


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 Ag v005 view 100786
Equilibrium lattice constants for hcp O v005 view 121570
Equilibrium lattice constants for hcp Ta v005 view 86958


Linear thermal expansion coefficient of cubic crystal structures v001

Creators: Mingjian Wen
Contributor: mjwen
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 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 fcc Ag at 293.15 K under a pressure of 0 MPa v001 view 45469432


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 bcc Ta at 293.15 K under a pressure of 0 MPa v002 view 2095681


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 Ag v004 view 87555


Stacking and twinning fault energies of an fcc lattice at zero temperature and pressure v002

Creators:
Contributor: SubrahmanyamPattamatta
Publication Year: 2019
DOI: https://doi.org/10.25950/b4cfaf9a

Intrinsic and extrinsic stacking fault energies, unstable stacking fault energy, unstable twinning energy, stacking fault energy as a function of fractional displacement, and gamma surface for a monoatomic FCC 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)
Stacking and twinning fault energies for fcc Ag v002 view 87310295


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 bcc Ta v004 view 333092
Broken-bond fit of high-symmetry surface energies in fcc Ag v004 view 337667


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 Ag view 555246


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 Ag view 5140699


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

ElasticConstantsHexagonal__TD_612503193866_004

EquilibriumCrystalStructure__TD_457028483760_001

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

SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004

VacancyFormationEnergyRelaxationVolume__TD_647413317626_001
Test Error Categories Link to Error page
Monovacancy formation energy and relaxation volume for sc O other view

VacancyFormationMigration__TD_554849987965_001
Test Error Categories Link to Error page
Vacancy formation and migration energy for sc O other view




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MEAM_LAMMPS__MD_249792265679_002.txz Tar+XZ Linux and OS X archive
MEAM_LAMMPS__MD_249792265679_002.zip Zip Windows archive
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