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EMT_Asap_MetalGlass_CuMgZr__MO_655725647552_002

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
Publication Year 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] Effective Medium Theory potential for CuMg and CuZr alloys, in particular metallic glasses. OpenKIM; 2015.

[6] Effective Medium Theory as implemented in the ASE/Asap code. OpenKIM; 2015.

[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
DriverEMT_Asap__MD_128315414717_002
KIM API Version1.6
Potential Type eam
Forked By EMT_Asap_MetalGlass_PaduraruKenoufiBailey_2007_CuZr__MO_987541074959_000 EMT_Asap_MetalGlass_BaileySchiotzJacobsen_2004_CuMg__MO_228059236215_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 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)

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)

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.



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 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)
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


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 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)
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


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


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 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)
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


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 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)
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


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


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 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)
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


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 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)
Phonon dispersion relations for fcc Cu view 1205190


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 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)
Broken-bond fit of high-symmetry surface energies in fcc Cu view 430246


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 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)
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


Vacancy formation and migration energies for cubic and hcp monoatomic crystals

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

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)
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





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