EMT_Asap_MetalGlass_CuMgZr__MO_655725647552_002
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 Therefore, this is being superseded by the forked Models EMT_Asap_MetalGlass_PaduraruKenoufiBailey_2007_CuZr__MO_987541074959_000 and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).
| Title
A single sentence description.
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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.
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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 |
| 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 |
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: CuSpecies: Mg
Species: Zr
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.
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.
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 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 |
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 |
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 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 |
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.
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 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 |
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 |
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 |
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 |
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 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 |
Creators:
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 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 |
| 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 |
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 |