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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
Contributor schopfdan
Maintainer schopfdan
Author Daniel Schopf
Publication Year 2018
Source Citations
A citation to primary published work(s) that describe this KIM Item.

Brommer P, et al. (2009) Vibrational properties of MgZn_2. Zeitschrift für Kristallographie - Crystalline Materials 224(1–2):97–100. doi:10.1524/zkri.2009.1085

Item Citation Click here to download a citation in BibTeX format.
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://search.datacite.org/works/10.25950/fef86fca
KIM Item Type
Specifies whether this is a Stand-alone Model (software implementation of an interatomic model); Parameterized Model (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).
Parameterized Model using Model Driver EAM_IMD__MD_113599595631_003
DriverEAM_IMD__MD_113599595631_003
KIM API Version2.0
Previous Version EAM_IMD_BrommerBoissieuEuchner_2009_MgZn__MO_710767216198_002

Verification Check Dashboard

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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

Visualizers (in-page)


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: Mg
Species: Zn

Click on any thumbnail to get a full size image.



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: Mg
Species: Zn

Click on any thumbnail to get a full size image.



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: Mg
Species: Zn

Click on any thumbnail to get a full size image.



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: Mg
Species: Zn

Click on any thumbnail to get a full size image.



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: Mg
Species: Zn

Click on any thumbnail to get a full size image.



Cubic Crystal Basic Properties Table

Species: Mg

Species: Zn



Tests

CohesiveEnergyVsLatticeConstant__TD_554653289799_002
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 muliplied 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)
CohesiveEnergyVsLatticeConstant_bcc_Mg__TE_555138003298_002 view 7037
CohesiveEnergyVsLatticeConstant_bcc_Zn__TE_713640304306_002 view 7037
CohesiveEnergyVsLatticeConstant_diamond_Mg__TE_795988541571_002 view 8540
CohesiveEnergyVsLatticeConstant_diamond_Zn__TE_799566657362_002 view 5278
CohesiveEnergyVsLatticeConstant_fcc_Mg__TE_862062376018_002 view 8027
CohesiveEnergyVsLatticeConstant_fcc_Zn__TE_815588657537_002 view 8064
CohesiveEnergyVsLatticeConstant_sc_Mg__TE_107898901369_002 view 8284
CohesiveEnergyVsLatticeConstant_sc_Zn__TE_790323765604_002 view 8027
ElasticConstantsCubic__TD_011862047401_004
Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc) 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 muliplied 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)
ElasticConstantsCubic_bcc_Mg__TE_846282364500_004 view 3006
ElasticConstantsCubic_bcc_Zn__TE_286062544626_004 view 3555
ElasticConstantsCubic_fcc_Mg__TE_621868562408_004 view 3959
ElasticConstantsCubic_fcc_Zn__TE_912900439421_004 view 3849
ElasticConstantsCubic_sc_Mg__TE_777461579632_004 view 3885
ElasticConstantsCubic_sc_Zn__TE_617347691220_004 view 4215
ElasticConstantsHexagonal__TD_612503193866_003
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 muliplied 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)
ElasticConstantsHexagonal_hcp_Mg__TE_236620527686_003 view 3849
ElasticConstantsHexagonal_hcp_Zn__TE_632923676253_003 view 4508
LatticeConstantCubicEnergy__TD_475411767977_005
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 muliplied 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)
LatticeConstantCubicEnergy_bcc_Mg__TE_636886550155_005 view 1686
LatticeConstantCubicEnergy_bcc_Zn__TE_566433215364_005 view 1613
LatticeConstantCubicEnergy_diamond_Mg__TE_547110175880_005 view 1723
LatticeConstantCubicEnergy_diamond_Zn__TE_595825106937_005 view 1833
LatticeConstantCubicEnergy_fcc_Mg__TE_950830542105_005 view 1649
LatticeConstantCubicEnergy_fcc_Zn__TE_920752118727_005 view 1759
LatticeConstantCubicEnergy_sc_Mg__TE_952926914526_005 view 1723
LatticeConstantCubicEnergy_sc_Zn__TE_528189378534_005 view 1943
LatticeConstantHexagonalEnergy__TD_942334626465_004
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 muliplied 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)
LatticeConstantHexagonalEnergy_hcp_Mg__TE_618763790795_004 view 15907
LatticeConstantHexagonalEnergy_hcp_Zn__TE_018064221004_004 view 14478


Errors

  • No Errors associated with this Model




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