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EAM_Dynamo_HaleWongZimmerman_2008PairHybrid_PdAgH__MO_104806802344_005

Interatomic potential for Hydrogen (H), Palladium (Pd), Silver (Ag).
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Title
A single sentence description.
EAM potential (LAMMPS cubic hermite tabulation) for the Pd-Ag-H ternary alloy system developed by Hale et al. (2013) (hybrid Pd-Ag interactions) v005
Citations

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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.

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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.
EAM potential developed by Hale et al. (2013) to accurately reproduce properties of the Pd-Ag-H alloy system (Hybrid F2 Base Pd-Ag Interaction).
Species
The supported atomic species.
Ag, H, Pd
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Potential developed for the Pd-Ag-H system, where Ag is substitutional for Pd, and H is interstitial. Application of this potential to pure H, or other Pd-Ag-H compounds is not recommended.
Contributor Ryan S. Elliott
Maintainer Ryan S. Elliott
Developer Lucas Hale
Bryan M. Wong
Jonathan A. Zimmerman
Xiaowang Zhou
Published on KIM 2018
How to Cite

This Model originally published in [1-2] is archived in OpenKIM [3-6].

[1] Hale LM, Wong BM, Zimmerman JA, Zhou XW. Atomistic potentials for palladium–silver hydrides. Modelling and Simulation in Materials Science and Engineering. 2013;21(4):045005. doi:10.1088/0965-0393/21/4/045005 — (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] Zhou XW, Zimmerman JA, Wong BM, Hoyt JJ. An embedded-atom method interatomic potential for Pd–H alloys. Journal of Materials Research. 2008;23(3):704–18. doi:10.1557/JMR.2008.0090

[3] Hale L, Wong BM, Zimmerman JA, Zhou X. EAM potential (LAMMPS cubic hermite tabulation) for the Pd-Ag-H ternary alloy system developed by Hale et al. (2013) (hybrid Pd-Ag interactions) v005. OpenKIM; 2018. doi:10.25950/7d94775f

[4] Foiles SM, Baskes MI, Daw MS, Plimpton SJ. EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005. OpenKIM; 2018. doi:10.25950/68defa36

[5] 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

[6] 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_104806802344_005
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.
EAM_Dynamo_HaleWongZimmerman_2008PairHybrid_PdAgH__MO_104806802344_005
DOI 10.25950/7d94775f
https://doi.org/10.25950/7d94775f
https://commons.datacite.org/doi.org/10.25950/7d94775f
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 EAM_Dynamo__MD_120291908751_005
DriverEAM_Dynamo__MD_120291908751_005
KIM API Version2.0
Potential Type eam
Previous Version EAM_Dynamo_HaleWongZimmerman_2008PairHybrid_PdAgH__MO_104806802344_004

(Click here to learn more about Verification Checks)

Grade Name Category Brief Description Full Results Aux File(s)
P vc-species-supported-as-stated mandatory
The model supports all species it claims to support; see full description.
Results Files
P vc-periodicity-support mandatory
Periodic boundary conditions are handled correctly; see full description.
Results Files
P vc-permutation-symmetry mandatory
Total energy and forces are unchanged when swapping atoms of the same species; see full description.
Results Files
B vc-forces-numerical-derivative consistency
Forces computed by the model agree with numerical derivatives of the energy; see full description.
Results Files
F vc-dimer-continuity-c1 informational
The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description.
Results Files
P vc-objectivity informational
Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.
Results Files
P vc-inversion-symmetry informational
Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.
Results Files
P vc-memory-leak informational
The model code does not have memory leaks (i.e. it releases all allocated memory at the end); see full description.
Results Files
P vc-thread-safe mandatory
The model returns the same energy and forces when computed in serial and when using parallel threads for a set of configurations. Note that this is not a guarantee of thread safety; see full description.
Results Files
P vc-unit-conversion mandatory
The model is able to correctly convert its energy and/or forces to different unit sets; see full description.
Results Files


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: H
Species: Ag
Species: Pd


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: Pd


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: H
Species: Pd
Species: Ag


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: Ag
Species: Pd
Species: H


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: Ag
Species: Pd
Species: H


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
Species: Pd


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: Pd
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: H
Species: Pd
Species: Ag


Cubic Crystal Basic Properties Table

Species: Ag

Species: H

Species: Pd



Disclaimer From Model Developer

Potential developed for the Pd-Ag-H system, where Ag is substitutional for Pd, and H is interstitial. Application of this potential to pure H, or other Pd-Ag-H compounds is not recommended.



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 5442
Cohesive energy versus lattice constant curve for bcc Pd v004 view 3859
Cohesive energy versus lattice constant curve for diamond Ag v004 view 3919
Cohesive energy versus lattice constant curve for diamond Pd v004 view 4344
Cohesive energy versus lattice constant curve for fcc Ag v004 view 4123
Cohesive energy versus lattice constant curve for fcc Pd v004 view 3779
Cohesive energy versus lattice constant curve for sc Ag v004 view 3700
Cohesive energy versus lattice constant curve for sc Pd v004 view 3859


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 1727
Elastic constants for bcc H at zero temperature v006 view 1951
Elastic constants for bcc Pd at zero temperature v006 view 1855
Elastic constants for fcc Ag at zero temperature v006 view 1440
Elastic constants for fcc H at zero temperature v006 view 1823
Elastic constants for fcc Pd at zero temperature v006 view 1759
Elastic constants for sc Ag at zero temperature v006 view 1791
Elastic constants for sc H at zero temperature v006 view 1823
Elastic constants for sc Pd at zero temperature v006 view 5950


Elastic constants for hexagonal crystals at zero temperature v004

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2019
DOI: https://doi.org/10.25950/d794c746

Computes the elastic constants for hcp crystals 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 hcp Ag at zero temperature v004 view 1624
Elastic constants for hcp H at zero temperature v004 view 2674
Elastic constants for hcp Pd at zero temperature v004 view 1783


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 Ag in AFLOW crystal prototype A_cF4_225_a v001 view 74651
Equilibrium crystal structure and energy for Pd in AFLOW crystal prototype A_cF4_225_a v001 view 82455
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_cI2_229_a v001 view 70013
Equilibrium crystal structure and energy for Ag in AFLOW crystal prototype A_hP2_194_c v001 view 74062
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_hP2_194_c v001 view 132811
Equilibrium crystal structure and energy for Ag in AFLOW crystal prototype A_hP4_194_ac v001 view 74430
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_hP4_194_f v001 view 94381
Equilibrium crystal structure and energy for HPd in AFLOW crystal prototype AB_cF8_225_a_b v001 view 83044


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 7654103
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Pd v000 view 6212392
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Ag v000 view 26442422
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Pd v000 view 17335787
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Ag v000 view 15137921
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Pd v000 view 10197175
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Ag v000 view 49188580
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Pd v000 view 38831574


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 1663
Equilibrium zero-temperature lattice constant for bcc H v007 view 1855
Equilibrium zero-temperature lattice constant for bcc Pd v007 view 1919
Equilibrium zero-temperature lattice constant for diamond Ag v007 view 1919
Equilibrium zero-temperature lattice constant for diamond H v007 view 3295
Equilibrium zero-temperature lattice constant for diamond Pd v007 view 3263
Equilibrium zero-temperature lattice constant for fcc Ag v007 view 3583
Equilibrium zero-temperature lattice constant for fcc H v007 view 3295
Equilibrium zero-temperature lattice constant for fcc Pd v007 view 2463
Equilibrium zero-temperature lattice constant for sc Ag v007 view 1951
Equilibrium zero-temperature lattice constant for sc H v007 view 2367
Equilibrium zero-temperature lattice constant for sc Pd v007 view 1759


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 15822
Equilibrium lattice constants for hcp H v005 view 27029
Equilibrium lattice constants for hcp Pd v005 view 25946


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 4562751


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 fcc Pd at 293.15 K under a pressure of 0 MPa v002 view 632400


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 48655
Phonon dispersion relations for fcc Pd v004 view 47888


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 5813937
Stacking and twinning fault energies for fcc Pd v002 view 8454533


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 Ag v004 view 25783
Broken-bond fit of high-symmetry surface energies in fcc Pd v004 view 27447


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 333206
Monovacancy formation energy and relaxation volume for fcc Pd view 362139


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 2176222
Vacancy formation and migration energy for fcc Pd view 3765541





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