EAM_IMD_BrommerBoissieuEuchner_2009_MgZn__MO_710767216198_003
| Title
A single sentence description.
|
EAM potential (IMD tabulation) for the Mg-Zn system developed by Brommer et al. (2009) v003 |
|---|---|
| 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.
|
We present here simulation results on the dynamical structure factor of the C14 Laves Phase of MgZn2, the simplest of the Mg-(Al,Zn) Frank-Kasper alloy phases. The dynamical structure factor was determined in two ways. Firstly, the dynamical matrix was obtained in harmonic approximation from ab-initio forces. The dynamical structure factor can then be computed from the eigenvalues of the dynamical matrix. Alternatively, Molecular Dynamics simulations of a larger sample were used to measure the correlation function corresponding to the dynamical structure factor. Both results are compared to data from neutron scattering experiments. This comparison also includes the intensity distribution, which is a very sensitive test. We find that the dynamical structure factor determined with either method agrees reasonably well with the experiment. In particular, the intensity transfer from acoustic to optic phonon modes can be reproduced correctly. This shows that simulation studies can complement phonon dispersion measurements. The EAM potential used in the simulations was fitted to the vibrational properties of the MgZn2 Laves phase. |
| Species
The supported atomic species.
| Mg, Zn |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
| Contributor |
Daniel Schopf |
| Maintainer |
Daniel Schopf |
| Developer |
Franz Gähler Marc de Boissieu Holger Euchner Sonia Francoual Mark Johnson Krzysztof Parlinski Karin Schmalzl Peter Brommer |
| Published on KIM | 2018 |
| How to Cite |
This Model originally published in [1] is archived in OpenKIM [2-5]. [1] Brommer P, Boissieu M de, Euchner H, Francoual S, Gähler F, Johnson M, et al. Vibrational properties of MgZn_2. Zeitschrift für Kristallographie - Crystalline Materials. 2009;224(1–2):97–100. doi:10.1524/zkri.2009.1085 — (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] Gähler F, Boissieu M de, Euchner H, Francoual S, Johnson M, Parlinski K, et al. EAM potential (IMD tabulation) for the Mg-Zn system developed by Brommer et al. (2009) v003. OpenKIM; 2018. doi:10.25950/fef86fca [3] Schopf D, Roth J. EAM implementation from the IMD code v003. OpenKIM; 2018. doi:10.25950/e28996e9 [4] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6 [5] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a Click here to download the above citation in BibTeX format. |
| Citations
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| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| MO_710767216198_003 |
| 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_IMD_BrommerBoissieuEuchner_2009_MgZn__MO_710767216198_003 |
| DOI |
10.25950/fef86fca https://doi.org/10.25950/fef86fca https://commons.datacite.org/doi.org/10.25950/fef86fca |
| 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_IMD__MD_113599595631_003 |
| Driver | EAM_IMD__MD_113599595631_003 |
| KIM API Version | 2.0 |
| Potential Type | eam |
| Previous Version | EAM_IMD_BrommerBoissieuEuchner_2009_MgZn__MO_710767216198_002 |
| 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 |
| F | 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 |
| 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.
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.
(No matching species)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: MgSpecies: Zn
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 Mg v004 | view | 25531 | |
| Cohesive energy versus lattice constant curve for bcc Zn v004 | view | 25004 | |
| Cohesive energy versus lattice constant curve for diamond Mg v004 | view | 31510 | |
| Cohesive energy versus lattice constant curve for diamond Zn v004 | view | 31362 | |
| Cohesive energy versus lattice constant curve for fcc Mg v004 | view | 31436 | |
| Cohesive energy versus lattice constant curve for fcc Zn v004 | view | 26267 | |
| Cohesive energy versus lattice constant curve for sc Mg v004 | view | 25362 | |
| Cohesive energy versus lattice constant curve for sc Zn v004 | view | 31362 |
Creators:
Contributor: ilia
Publication Year: 2024
DOI: https://doi.org/10.25950/888f9943
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.
| 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 MgZn in AFLOW crystal prototype A2B11_cP39_200_f_begik at zero temperature and pressure v000 | view | 207252 |
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 Mg at zero temperature v006 | view | 1759 | |
| Elastic constants for bcc Zn at zero temperature v006 | view | 1791 | |
| Elastic constants for diamond Mg at zero temperature v001 | view | 7901 | |
| Elastic constants for diamond Zn at zero temperature v001 | view | 6942 | |
| Elastic constants for fcc Mg at zero temperature v006 | view | 1727 | |
| Elastic constants for fcc Zn at zero temperature v006 | view | 4574 | |
| Elastic constants for sc Mg at zero temperature v006 | view | 2047 | |
| Elastic constants for sc Zn at zero temperature v006 | view | 6078 |
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 Mg at zero temperature v004 | view | 1687 | |
| Elastic constants for hcp Zn at zero temperature v004 | view | 1655 |
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.
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 Mg v007 | view | 2815 | |
| Equilibrium zero-temperature lattice constant for bcc Zn v007 | view | 2911 | |
| Equilibrium zero-temperature lattice constant for diamond Mg v007 | view | 4319 | |
| Equilibrium zero-temperature lattice constant for diamond Zn v007 | view | 4574 | |
| Equilibrium zero-temperature lattice constant for fcc Mg v007 | view | 4063 | |
| Equilibrium zero-temperature lattice constant for fcc Zn v007 | view | 3007 | |
| Equilibrium zero-temperature lattice constant for sc Mg v007 | view | 2751 | |
| Equilibrium zero-temperature lattice constant for sc Zn v007 | view | 2719 |
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 Mg v005 | view | 45780 | |
| Equilibrium lattice constants for hcp Zn v005 | view | 36452 |
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 hcp Mg | view | 375612 | |
| Monovacancy formation energy and relaxation volume for hcp Zn | view | 598314 |
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 hcp Mg | view | 4524790 | |
| Vacancy formation and migration energy for hcp Zn | view | 627468 |
| Test | Error Categories | Link to Error page |
|---|---|---|
| Equilibrium crystal structure and energy for Mg in AFLOW crystal prototype A_hP2_194_c v000 | other | view |
EquilibriumCrystalStructure__TD_457028483760_002
| Test | Error Categories | Link to Error page |
|---|---|---|
| Equilibrium crystal structure and energy for MgZn in AFLOW crystal prototype AB2_oC12_63_c_ac v002 | other | view |
| Equilibrium crystal structure and energy for MgZn in AFLOW crystal prototype AB_oI48_44_6c_abc2de v002 | other | view |
No Driver
| Verification Check | Error Categories | Link to Error page |
|---|---|---|
| MemoryLeak__VC_561022993723_004 | other | view |
| EAM_IMD_BrommerBoissieuEuchner_2009_MgZn__MO_710767216198_003.txz | Tar+XZ | Linux and OS X archive |
| EAM_IMD_BrommerBoissieuEuchner_2009_MgZn__MO_710767216198_003.zip | Zip | Windows archive |
This Model requires a Model Driver. Archives for the Model Driver EAM_IMD__MD_113599595631_003 appear below.
| EAM_IMD__MD_113599595631_003.txz | Tar+XZ | Linux and OS X archive |
| EAM_IMD__MD_113599595631_003.zip | Zip | Windows archive |