Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000
Use this Potential
| Title
A single sentence description.
|
LAMMPS MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. (2012) v000 |
|---|---|
| Description | A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results. |
| Species
The supported atomic species.
| Al, Cu, Fe, Mg, Si |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
| Content Origin | LAMMPS package 22-Sep-2017 |
| Contributor |
Daniel S. Karls |
| Maintainer |
Daniel S. Karls |
| Developer |
George E. Jelinek Sebastien Groh Mark F. Horstemeyer Jeff Houze Seong-Gon Kim Gregory J. Wagner Amitava Moitra Michael I. Baskes |
| Published on KIM | 2019 |
| How to Cite |
This Simulator Model originally published in [1] is archived in OpenKIM [2-4]. [1] Jelinek B, Groh S, Horstemeyer MF, Houze J, Kim SG, Wagner GJ, et al. Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys. Physical Review B [Internet]. 2012Jun;85(24):245102. Available from: https://link.aps.org/doi/10.1103/PhysRevB.85.245102 doi:10.1103/PhysRevB.85.245102 — (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] Jelinek GE, Groh S, Horstemeyer MF, Houze J, Kim S-G, Wagner GJ, et al. LAMMPS MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. (2012) v000. OpenKIM; 2019. doi:10.25950/697b62a2 [3] 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 [4] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a |
| 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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|
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| SM_656517352485_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.
| Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 |
| DOI |
10.25950/697b62a2 https://doi.org/10.25950/697b62a2 https://commons.datacite.org/doi.org/10.25950/697b62a2 |
| KIM Item Type | Simulator Model |
| KIM API Version | 2.1 |
| Simulator Name
The name of the simulator as defined in kimspec.edn.
| LAMMPS |
| Potential Type | meam |
| Simulator Potential | meam |
| Run Compatibility | portable-models |
| 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 |
| F | 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 |
| N/A | 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 |
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.
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.
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.
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.
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.
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.
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.
Cubic Crystal Basic Properties Table
Species: AlSpecies: Cu
Species: Fe
Species: Mg
Species: Si
Creators: Daniel S. Karls
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/b47dd4c4
Given an xyz file corresponding to a finite cluster of atoms, this Test Driver computes the total potential energy and atomic forces on the configuration. The positions are then relaxed using conjugate gradient minimization and the final positions and forces are recorded. These results are primarily of interest for training machine-learning algorithms.
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.
Creators:
Contributor: ilia
Publication Year: 2025
DOI: https://doi.org/10.25950/687267bf
This Test Driver computes the crystal structure and binding potential versus applied hydrostatic pressure for an arbitrary crystal. The crystal structure is specified using the AFLOW prototype designation. A scan over negative and positive hydrostatic pressures is performed, with a symmetry-constrained minimization of the cell and internal degrees of freedom at each step. Binding potential energy, volume, mass density, and the cell and internal crystal structure parameters are reported at each pressure step.
Creators:
Contributor: ilia
Publication Year: 2025
DOI: https://doi.org/10.25950/922d328f
Computes the elastic constants for an arbitrary crystal. A robust computational protocol is used, attempting multiple methods and step sizes to achieve an acceptably low error in numerical differentiation and deviation from material symmetry. The crystal structure is specified using the AFLOW prototype designation as part of the Crystal Genome testing framework. In addition, the distance from the obtained elasticity tensor to the nearest isotropic tensor is computed.
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.
Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/10.25950/2e4b93d9
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 Al at zero temperature | view | 5615 | |
| Elastic constants for hcp Cu at zero temperature | view | 4428 | |
| Elastic constants for hcp Fe at zero temperature | view | 6545 | |
| Elastic constants for hcp Mg at zero temperature | view | 5069 | |
| Elastic constants for hcp Si at zero temperature | view | 4203 |
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 Cu in AFLOW crystal prototype A_cF4_225_a v001 | view | 91952 | |
| Equilibrium crystal structure and energy for Cu in AFLOW crystal prototype A_cI2_229_a v001 | view | 88786 |
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 FeSi in AFLOW crystal prototype A5B3_cI64_230_ac_d v002 | view | 309147 | |
| Equilibrium crystal structure and energy for FeSi in AFLOW crystal prototype A5B3_hP16_193_dg_g v002 | view | 71697 |
Creators:
Contributor: ilia
Publication Year: 2025
DOI: https://doi.org/10.25950/866c7cfa
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.
Creators: Brandon Runnels
Contributor: brunnels
Publication Year: 2019
DOI: https://doi.org/10.25950/4723cee7
Computes grain boundary energy for a range of tilt angles given a crystal structure, tilt axis, and material.
Creators:
Contributor: efuem
Publication Year: 2025
DOI: https://doi.org/10.25950/fa5ed729
This test returns reference ground state structures and energies for each element at zero temperature and applied stress. The results from this test are useful when a reference structure is required in some downstream test, such as vacancy tests (used as a reservoir). This test driver works by querying results from the EquilibriumCrystalStructure test driver using element specific reference structures following CHIPS-FF. Although the reference prototypes are independent of model, the resulting structure and energy of the prototypes are model-dependent.
| 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) |
|---|---|---|---|
| Reference elemental energy for Al v000 | view | 28020 | |
| Reference elemental energy for Fe v000 | view | 27180 | |
| Reference elemental energy for Mg v000 | view | 27960 | |
| Reference elemental energy for Si v000 | view | 27360 |
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.
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 | 963120 | |
| Equilibrium lattice constants for hcp Cu v005 | view | 975480 | |
| Equilibrium lattice constants for hcp Fe v005 | view | 602435 | |
| Equilibrium lattice constants for hcp Mg v005 | view | 552491 | |
| Equilibrium lattice constants for hcp Si v005 | view | 588157 |
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 Cu at 293.15 K under a pressure of 0 MPa v001 | view | 90003788 |
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 Fe at 293.15 K under a pressure of 0 MPa v002 | view | 2688022 | |
| Linear thermal expansion coefficient of diamond Si at 293.15 K under a pressure of 0 MPa v002 | view | 2530620 | |
| Linear thermal expansion coefficient of fcc Al at 293.15 K under a pressure of 0 MPa v002 | view | 3792335 |
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 | 121277 | |
| Phonon dispersion relations for fcc Cu v004 | view | 108457 |
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 Al v002 | view | 20549798 | |
| Stacking and twinning fault energies for fcc Cu v002 | view | 22783238 |
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 Fe v004 | view | 588480 | |
| Broken-bond fit of high-symmetry surface energies in fcc Al v004 | view | 1194542 | |
| Broken-bond fit of high-symmetry surface energies in fcc Cu v004 | view | 942874 |
Creators: Daniel S. Karls
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/c3dca28e
Given an extended xyz file corresponding to a non-orthogonal periodic box of atoms, use LAMMPS to compute the total potential energy and atomic forces.
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 bcc Fe | view | 7064261 | |
| Monovacancy formation energy and relaxation volume for diamond Si | view | 3467330 | |
| Monovacancy formation energy and relaxation volume for fcc Al | view | 5844687 | |
| Monovacancy formation energy and relaxation volume for fcc Cu | view | 3548323 |
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 bcc Fe | view | 8687760 | |
| Vacancy formation and migration energy for diamond Si | view | 11053338 | |
| Vacancy formation and migration energy for fcc Al | view | 3216027 | |
| Vacancy formation and migration energy for fcc Cu | view | 15705245 | |
| Vacancy formation and migration energy for hcp Mg | view | 12234816 |
| Test | Error Categories | Link to Error page |
|---|---|---|
| Cohesive energy versus lattice constant curve for bcc Mg v004 | other | view |
| Cohesive energy versus lattice constant curve for bcc Si v004 | other | view |
CrystalStructureAndEnergyVsPressure__TD_685283176869_000
ElasticConstantsCrystal__TD_034002468289_000
ElasticConstantsCrystal__TD_034002468289_001
ElasticConstantsCubic__TD_011862047401_004
| Test | Error Categories | Link to Error page |
|---|---|---|
| Elastic constants for sc Si at zero temperature | other | view |
ElasticConstantsHexagonal__TD_612503193866_003
| Test | Error Categories | Link to Error page |
|---|---|---|
| Elastic constants for hcp Al at zero temperature | other | view |
| Elastic constants for hcp Fe at zero temperature | other | view |
| Elastic constants for hcp Mg at zero temperature | other | view |
EquilibriumCrystalStructure__TD_457028483760_001
| Test | Error Categories | Link to Error page |
|---|---|---|
| Equilibrium crystal structure and energy for Cu in AFLOW crystal prototype A_cF4_225_a v001 | other | view |
| Equilibrium crystal structure and energy for Cu in AFLOW crystal prototype A_cI2_229_a v001 | other | view |
EquilibriumCrystalStructure__TD_457028483760_002
EquilibriumCrystalStructure__TD_457028483760_003
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003
LatticeConstantHexagonalEnergy__TD_942334626465_005
| Test | Error Categories | Link to Error page |
|---|---|---|
| Equilibrium lattice constants for hcp Al v005 | other | view |
| Equilibrium lattice constants for hcp Cu v005 | other | view |
| Equilibrium lattice constants for hcp Fe v005 | other | view |
| Equilibrium lattice constants for hcp Mg v005 | other | view |
| Equilibrium lattice constants for hcp Si v005 | other | view |
LinearThermalExpansionCoeffCubic__TD_522633393614_001
| Test | Error Categories | Link to Error page |
|---|---|---|
| Linear thermal expansion coefficient of fcc Al at 293.15 K under a pressure of 0 MPa v001 | other | view |
StackingFaultFccCrystal__TD_228501831190_002
| Test | Error Categories | Link to Error page |
|---|---|---|
| Stacking and twinning fault energies for fcc Al v002 | other | view |
| Stacking and twinning fault energies for fcc Cu v002 | other | view |
SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_003
| Test | Error Categories | Link to Error page |
|---|---|---|
| Broken-bond fit of high-symmetry surface energies in bcc Fe | other | view |
No Driver
| Verification Check | Error Categories | Link to Error page |
|---|---|---|
| DimerContinuityC1__VC_303890932454_005 | other | view |
| PeriodicitySupport__VC_895061507745_004 | other | view |