Effective Medium Theory potential for CuMg and CuZr alloys, in particular metallic glasses.

Jump to: Tests | Visualizers | Files | Wiki

EMT_Asap_MetalGlass_CuMgZr__MO_655725647552_002

This item has been marked discontinued. Comments provided for the discontinuation:

This Model would work well for CuZr or CuMg, but not CuMgZr. Therefore, this is being superseded by the forked Models EMT_Asap_MetalGlass_PaduraruKenoufiBailey_2007_CuZr__MO_987541074959_000 and EMT_Asap_MetalGlass_BaileySchiotzJacobsen_2004_CuMg__MO_228059236215_000, which use the newer version of the EMT Model Driver. Note that the new driver determines the cutoff for a given parametrized Model based on the largest atom contained in the parametrization (rather than the largest atom present in the actual simulation).

Interatomic potential for Copper (Cu), Magnesium (Mg), Zirconium (Zr).
Use this Potential

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 statement of applicability provided by the contributor, informing 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	Jakob Schiøtz
Maintainer	Jakob Schiøtz
Published on KIM	2015
How to Cite	This Model originally published in [1-4] is archived in OpenKIM [5-8]. [1] Jacobsen KW, Stoltze P, Nørskov JK. A semi-empirical effective medium theory for metals and alloys. Surface Science. 1996;366(2):394–402. doi:10.1016/0039-6028(96)00816-3 [2] Bailey NP, Schiøtz J, Jacobsen KW. Simulation of Cu-Mg metallic glass: Thermodynamics and structure. Physical Review B. 2004Apr;69(14):144205. doi:10.1103/PhysRevB.69.144205 — (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. [3] Bailey NP, Schiøtz J, Jacobsen KW. Erratum: Simulation of Cu-Mg metallic glass: Thermodynamics and structure. Physical Review B. 2017Aug;96(5):059904. doi:10.1103/PhysRevB.96.059904 [4] A. P, A. K, P. BN, J. S. An Interatomic Potential for Studying CuZr Bulk Metallic Glasses. Advanced Engineering Materials. 9(6):505–8. doi:10.1002/adem.200700047 — (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. [5] Schiøtz J. Effective Medium Theory potential for CuMg and CuZr alloys, in particular metallic glasses. [Internet]. OpenKIM; 2015. Available from: https://openkim.org/cite/MO_655725647552_002 [6] Schiøtz J. Effective Medium Theory as implemented in the ASE/Asap code. [Internet]. OpenKIM; 2015. Available from: https://openkim.org/cite/MD_128315414717_002 [7] 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 [8] 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_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 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 EMT_Asap__MD_128315414717_002
Driver	EMT_Asap__MD_128315414717_002
KIM API Version	1.6
Potential Type	eam
Forked By	EMT_Asap_MetalGlass_BaileySchiotzJacobsen_2004_CuMg__MO_228059236215_000 EMT_Asap_MetalGlass_PaduraruKenoufiBailey_2007_CuZr__MO_987541074959_000

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 All elements claimed by model are supported in at least one of the tested configrations.	vc-species-supported-as-stated	mandatory	The model supports all species it claims to support; see full description.	Results	Files
P Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.	vc-periodicity-support	mandatory	Periodic boundary conditions are handled correctly; see full description.	Results	Files
P Model energy has permutation symmetry for all configurations the model was able to compute.	vc-permutation-symmetry	mandatory	Total energy and forces are unchanged when swapping atoms of the same species; see full description.	Results	Files
A The letter grade A was assigned because the normalized error in the computation was 1.13629e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.	vc-forces-numerical-derivative	consistency	Forces computed by the model agree with numerical derivatives of the energy; see full description.	Results	Files
F The model is C^-1 continuous. This means that the model has discontinuous energy.	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 Model energy and forces are invariant with respect to rigid-body motion (translation and rotation) for all configurations the model was able to compute.	vc-objectivity	informational	Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.	Results	Files
P Model energy has inversion symmetry for all configurations the model was able to compute.	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 Memory leak detected.	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 All threads give identical results for tested case. Model appears to be thread safe.	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)

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)

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)

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.

(No matching species)

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)

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.

(No matching species)

Cubic Crystal Basic Properties Table

Species: Cu

Species: Mg

Species: Zr

Tests

Disclaimer From Model Developer

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.

CohesiveEnergyVsLatticeConstant__TD_554653289799_001

Cohesive energy versus lattice constant curve for monoatomic cubic lattice

Creators: Daniel Karls
Contributor: karls
Publication Year: 2016
DOI: https://doi.org/

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	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 Copper	view	4684
Cohesive energy versus lattice constant curve for bcc Magnesium	view	4221
Cohesive energy versus lattice constant curve for bcc Zirconium	view	24405
Cohesive energy versus lattice constant curve for diamond Copper	view	4323
Cohesive energy versus lattice constant curve for diamond Magnesium	view	4460
Cohesive energy versus lattice constant curve for diamond Zirconium	view	25328
Cohesive energy versus lattice constant curve for fcc Copper	view	24509
Cohesive energy versus lattice constant curve for fcc Magnesium	view	26111
Cohesive energy versus lattice constant curve for fcc Zirconium	view	4392
Cohesive energy versus lattice constant curve for sc Copper	view	4426
Cohesive energy versus lattice constant curve for sc Magnesium	view	4289
Cohesive energy versus lattice constant curve for sc Zirconium	view	4255

ElasticConstantsCubic__TD_011862047401_003

Elastic constants for cubic crystals at zero temperature

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2017
DOI: https://doi.org/

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	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 Cu at zero temperature	view	2134
Elastic constants for bcc Mg at zero temperature	view	1927
Elastic constants for bcc Zr at zero temperature	view	1824
Elastic constants for fcc Cu at zero temperature	view	1927
Elastic constants for fcc Mg at zero temperature	view	1962
Elastic constants for fcc Zr at zero temperature	view	1996
Elastic constants for sc Cu at zero temperature	view	1893
Elastic constants for sc Mg at zero temperature	view	1859
Elastic constants for sc Zr at zero temperature	view	1824

ElasticConstantsFirstStrainGradient__TD_361847723785_000

Classical and first strain gradient elastic constants for simple lattices

Creators: Nikhil Chandra Admal
Contributor: Admal
Publication Year: 2016
DOI: https://doi.org/

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 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)
Classical and first strain gradient elastic constants for fcc copper		view	621

ElasticConstantsHexagonal__TD_612503193866_002

Elastic constants for hexagonal crystals at zero temperature

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2017
DOI: https://doi.org/

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	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 Cu at zero temperature	view	1543
Elastic constants for hcp Mg at zero temperature	view	1759
Elastic constants for hcp Zr at zero temperature	view	1292

LatticeConstantCubicEnergy__TD_475411767977_004

Equilibrium lattice constants for bulk cubic structures

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.

Test	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 Cu	view	1514
Equilibrium zero-temperature lattice constant for bcc Mg	view	1342
Equilibrium zero-temperature lattice constant for bcc Zr	view	1007
Equilibrium zero-temperature lattice constant for diamond Cu	view	1439
Equilibrium zero-temperature lattice constant for diamond Mg	view	1342
Equilibrium zero-temperature lattice constant for diamond Zr	view	1583
Equilibrium zero-temperature lattice constant for fcc Cu	view	12917
Equilibrium zero-temperature lattice constant for fcc Mg	view	13241
Equilibrium zero-temperature lattice constant for fcc Zr	view	11908
Equilibrium zero-temperature lattice constant for sc Cu	view	11226
Equilibrium zero-temperature lattice constant for sc Mg	view	13133
Equilibrium zero-temperature lattice constant for sc Zr	view	11289

LatticeConstantHexagonalEnergy__TD_942334626465_003

Equilibrium lattice constants for hexagonal bulk structures

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2017
DOI: https://doi.org/

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	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 Cu	view	7251
Equilibrium lattice constants for hcp Mg	view	10043
Equilibrium lattice constants for hcp Zr	view	9396

LatticeInvariantShearPathCubicCrystalCBKIM__TD_083627594945_001

Cohesive energy versus shear parameter relation for a cubic crystal

Creators: Jiadi Fan
Contributor: Jiadi
Publication Year: 2016
DOI: https://doi.org/

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 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 <-1 1 0>{1 1 1} shear parameter relation for bcc Cu		view	9969
Cohesive energy versus <-1 1 0>{1 1 1} shear parameter relation for fcc Cu		view	9693

PhononDispersionCurve__TD_530195868545_002

Phonon dispersion relations for fcc lattices

Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2016
DOI: https://doi.org/

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 Cu		view	1205190

SurfaceTest__TD_955413365818_002

Broken-bond fit of high-symmetry surface energies in cubic crystal lattices

Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2017
DOI: https://doi.org/

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 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 Cu		view	430246

VacancyFormationEnergyRelaxationVolume__TD_647413317626_000

Monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/

Computes the monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals.

Test	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 Cu	view	419371
Monovacancy formation energy and relaxation volume for hcp Mg	view	496970
Monovacancy formation energy and relaxation volume for hcp Zr	view	851886

VacancyFormationMigration__TD_554849987965_000

Vacancy formation and migration energies for cubic and hcp monoatomic crystals

Creators:
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/

Computes the monovacancy formation and migration energies for cubic and hcp monoatomic crystals.

Test	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 Cu	view	204424
Vacancy formation and migration energy for hcp Mg	view	197931
Vacancy formation and migration energy for hcp Zr	view	203198

Errors

No Errors associated with this Model

Files

EMT_Asap_MetalGlass_CuMgZr__MO_655725647552.params
LICENSE.CDDL
Makefile
README
Species.mk
kimprovenance.edn
kimspec.edn

Download

EMT_Asap_MetalGlass_CuMgZr__MO_655725647552_002.txz	Tar+XZ	Linux and OS X archive
EMT_Asap_MetalGlass_CuMgZr__MO_655725647552_002.zip	Zip	Windows archive

Download Dependency

This Model requires a Model Driver. Archives for the Model Driver EMT_Asap__MD_128315414717_002 appear below.

EMT_Asap__MD_128315414717_002.txz	Tar+XZ	Linux and OS X archive
EMT_Asap__MD_128315414717_002.zip	Zip	Windows archive

Wiki

Wiki is ready to accept new content.