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EMT_Asap_MetalGlass_CuMgZr__MO_655725647552_002

Title
A single sentence description.
Effective Medium Theory potential for CuMg and CuZr alloys, in particular metallic glasses.
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.
Effective Medium Theory (EMT) model based on the EMT implementation in
ASAP (https://wiki.fysik.dtu.dk/asap). This model uses the asap_emt_driver
model driver.

Effective Medium Theory is a many-body potential of the same class as Embedded
Atom Method, Finnis-Sinclair etc. The main term in the energy per atom is the
local density of atoms.

The functional form implemented here is that of Ref. 1. The principles behind
EMT are described in Refs. 2 and 3 (with 2 being the more detailed and 3 being
the most pedagogical). Be aware that the functional form and even some of the
principles have changed since refs 2 and 3. EMT can be considered the last
step of a series of approximations starting with Density Functional Theory,
see Ref 4.

This model implements a special parametrisation optimized for CuMg [5] and
CuZr [6] bulk metallic glasses ONLY! Note that while this model might give
reasonable results for other CuMg and CuZr compounds, it has not at all been
optimized to give reasonable results for materials containing both Mg and Zr.

These files are based on Asap version 3.8.1 (SVN revision 1738).


REFERENCES:

[1] Jacobsen, K. W., Stoltze, P., & Nørskov, J.: "A semi-empirical effective
medium theory for metals and alloys". Surf. Sci. 366, 394–402 (1996).

[2] Jacobsen, K. W., Nørskov, J., & Puska, M.: "Interatomic interactions in
the effective-medium theory". Phys. Rev. B 35, 7423–7442 (1987).

[3] Jacobsen, K. W.: "Bonding in Metallic Systems: An Effective-Medium
Approach". Comments Cond. Mat. Phys. 14, 129-161 (1988).

[4] Chetty, N., Stokbro, K., Jacobsen, K. W., & Nørskov, J.: "Ab initio
potential for solids". Phys. Rev. B 46, 3798–3809 (1992).

[5] Bailey, N., Schiøtz, J., & Jacobsen, K. W.: "Simulation of Cu-Mg metallic
glass: Thermodynamics and structure". Phys. Rev. B 69, 144205 (2004).

[6] Paduraru, A., Kenoufi, A., Bailey, N. P., & Schiøtz, J.: "An interatomic
potential for studying CuZr bulk metallic glasses". Adv. Eng. Mater. 9, 505–508
(2007).


CHANGES:

Changes in 002:

* Bug fix: version 001 would crash with most tests/simulators due to an internal
consistency test failing.



* Bug fix: version 001 reported a slightly too short cutoff, leading to small
inaccuracies (probably only for Au).



* Bug fix: Memory leaks removed.



* Enhancement: version 002 now supports ghost atoms (parallel simulations, many
other tests).



* Enhancement: version 002 now supports all neighbor list types, although the
half lists give the best performance.




KNOWN ISSUES / BUGS:

* On-the-fly modifications of the parameters is not supported. It should be
implemented.

* More testing is needed.
Species
The supported atomic species.
Cu, Mg, Zr
Disclaimer
A short statement of applicability which will accompany any results computed using it. A developer can use the disclaimer to inform users of the intended use of this KIM Item.
This model implements a special parametrisation optimized for CuMg and
CuZr bulk metallic glasses ONLY! Note that while this model might give
reasonable results for other CuMg and CuZr compounds, it has not at all been
optimized to give reasonable results for materials containing both Mg and Zr.
Contributor schiotz
Maintainer schiotz
Author Jakob Schiøtz
Publication Year 2015
Source Citations
A citation to primary published work(s) that describe this KIM Item.

Jacobsen KW, Stoltze P, Nørskov JK (1996) A semi-empirical effective medium theory for metals and alloys. Surface Science 366(2):394–402. doi:10.1016/0039-6028(96)00816-3

Bailey NP, Schiøtz J, Jacobsen KW (2004) Simulation of Cu-Mg metallic glass: Thermodynamics and structure. Physical Review B 69(14):144205. doi:10.1103/PhysRevB.69.144205

Bailey NP, Schiøtz J, Jacobsen KW (2017) Erratum: Simulation of Cu-Mg metallic glass: Thermodynamics and structure. Physical Review B 96(5):059904. doi:10.1103/PhysRevB.96.059904

A. P, A. K, P. BN, J. S An Interatomic Potential for Studying CuZr Bulk Metallic Glasses. Advanced Engineering Materials 9(6):505–508. doi:10.1002/adem.200700047

Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
MO_655725647552_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.
EMT_Asap_MetalGlass_CuMgZr__MO_655725647552_002
Citable Link https://openkim.org/cite/MO_655725647552_002
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 EMT_Asap__MD_128315414717_002
DriverEMT_Asap__MD_128315414717_002
KIM API Version1.6
Previous Version EMT_Asap_MetalGlass_CuMgZr__MO_655725647552_001

Verification Check Dashboard

(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
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
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.

(No matching species)

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.

(No matching species)

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.

(No matching species)

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.

(No matching species)

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.

(No matching species)

Click on any thumbnail to get a full size image.



Cubic Crystal Basic Properties Table

Species: Cu

Species: Mg

Species: Zr



Tests

CohesiveEnergyVsLatticeConstant__TD_554653289799_001
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_Cu__TE_864632638496_001 view 4684
CohesiveEnergyVsLatticeConstant_bcc_Mg__TE_555138003298_001 view 4221
CohesiveEnergyVsLatticeConstant_bcc_Zr__TE_783403151694_001 view 24405
CohesiveEnergyVsLatticeConstant_diamond_Cu__TE_596332570306_001 view 4323
CohesiveEnergyVsLatticeConstant_diamond_Mg__TE_795988541571_001 view 4460
CohesiveEnergyVsLatticeConstant_diamond_Zr__TE_742267498137_001 view 25328
CohesiveEnergyVsLatticeConstant_fcc_Cu__TE_311348891940_001 view 24509
CohesiveEnergyVsLatticeConstant_fcc_Mg__TE_862062376018_001 view 26111
CohesiveEnergyVsLatticeConstant_fcc_Zr__TE_241660333240_001 view 4392
CohesiveEnergyVsLatticeConstant_sc_Cu__TE_767437873249_001 view 4426
CohesiveEnergyVsLatticeConstant_sc_Mg__TE_107898901369_001 view 4289
CohesiveEnergyVsLatticeConstant_sc_Zr__TE_943773936272_001 view 4255
ElasticConstantsCubic__TD_011862047401_003
Measures the cubic elastic constants for some common crystal types (fcc, bcc, sc) by calculating the hessian of the energy density with respect to strain. Error estimate is reported due to the numerical differentiation.

This version fixes the number of repeats in the species key.
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_Cu__TE_091603841600_003 view 2134
ElasticConstantsCubic_bcc_Mg__TE_846282364500_003 view 1927
ElasticConstantsCubic_bcc_Zr__TE_286034503723_003 view 1824
ElasticConstantsCubic_fcc_Cu__TE_188557531340_003 view 1927
ElasticConstantsCubic_fcc_Mg__TE_621868562408_003 view 1962
ElasticConstantsCubic_fcc_Zr__TE_026250508553_003 view 1996
ElasticConstantsCubic_sc_Cu__TE_319353354686_003 view 1893
ElasticConstantsCubic_sc_Mg__TE_777461579632_003 view 1859
ElasticConstantsCubic_sc_Zr__TE_103738020637_003 view 1824
ElasticConstantsFirstStrainGradient__TD_361847723785_000
The isothermal classical and first strain gradient elastic constants for a crystal at 0 K and zero stress.
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)
ElasticConstantsFirstStrainGradientNumerical_fcc_Cu__TE_948689877911_000 view 621
ElasticConstantsHexagonal__TD_612503193866_002
Measures the hexagonal elastic constants for hcp structure by calculating the hessian of the energy density with respect to strain. Error estimate is reported due to the numerical differentiation.

This version fixes the number of repeats in the species key and the coordinate of the 2nd atom in the normed basis.
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_Cu__TE_198002759922_002 view 1543
ElasticConstantsHexagonal_hcp_Mg__TE_236620527686_002 view 1759
ElasticConstantsHexagonal_hcp_Zr__TE_924023808720_002 view 1292
LatticeConstantCubicEnergy__TD_475411767977_004
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_Cu__TE_873531926707_004 view 1514
LatticeConstantCubicEnergy_bcc_Mg__TE_636886550155_004 view 1342
LatticeConstantCubicEnergy_bcc_Zr__TE_819253466839_004 view 1007
LatticeConstantCubicEnergy_diamond_Cu__TE_939141232476_004 view 1439
LatticeConstantCubicEnergy_diamond_Mg__TE_547110175880_004 view 1342
LatticeConstantCubicEnergy_diamond_Zr__TE_184605903050_004 view 1583
LatticeConstantCubicEnergy_fcc_Cu__TE_387272513402_004 view 12917
LatticeConstantCubicEnergy_fcc_Mg__TE_950830542105_004 view 13241
LatticeConstantCubicEnergy_fcc_Zr__TE_010442444476_004 view 11908
LatticeConstantCubicEnergy_sc_Cu__TE_904717264736_004 view 11226
LatticeConstantCubicEnergy_sc_Mg__TE_952926914526_004 view 13133
LatticeConstantCubicEnergy_sc_Zr__TE_107850120912_004 view 11289
LatticeConstantHexagonalEnergy__TD_942334626465_003
Calculates lattice constant by minimizing energy function.

This version fixes the output format problems in species and stress, and adds support for PURE and OPBC neighbor lists. The cell used for calculation is switched from a hexagonal one to an orthorhombic one to comply with the requirement of OPBC.
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_Cu__TE_344176839725_003 view 7251
LatticeConstantHexagonalEnergy_hcp_Mg__TE_618763790795_003 view 10043
LatticeConstantHexagonalEnergy_hcp_Zr__TE_888140777754_003 view 9396
LatticeInvariantShearPathCubicCrystalCBKIM__TD_083627594945_001
This test driver is used to test lattice invariance shear in a cubic crystal based on cb-kim code. Initial guess of lattice parameter, shear direction vector, shear plane normal vector, relaxation optional key need to be set as input. The output will be first PK stress, stiffness matrix, cohesive energy, and displacement of shuffle (if relaxation optional key is true)
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)
LatticeInvariantShearPathCubicCrystalCBKIM_bcc_Cu__TE_946706801883_000 view 9969
LatticeInvariantShearPathCubicCrystalCBKIM_fcc_Cu__TE_376068270983_000 view 9693
PhononDispersionCurve__TD_530195868545_002
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 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)
PhononDispersionCurve_fcc_Cu__TE_575177044018_002 view 1205190
VacancyFormationEnergyRelaxationVolume__TD_647413317626_000
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 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)
VacancyFormationEnergyRelaxationVolume_fcc_Cu__TE_864259611541_000 view 419371
VacancyFormationEnergyRelaxationVolume_hcp_Mg__TE_169055830505_000 view 496970
VacancyFormationEnergyRelaxationVolume_hcp_Zr__TE_109617109098_000 view 851886
VacancyFormationMigration__TD_554849987965_000
Computes the monovacancy formation and migration energies for cubic and hcp monoatomic crystals.
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)
VacancyFormationMigration_fcc_Cu__TE_038488899376_000 view 204424
VacancyFormationMigration_hcp_Mg__TE_510743441348_000 view 197931
VacancyFormationMigration_hcp_Zr__TE_178839066650_000 view 203198





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