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EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_000

Interatomic potential for Aluminum (Al), Copper (Cu), Gold (Au), Nickel (Ni), Palladium (Pd), Platinum (Pt), Silver (Ag).
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Title
A single sentence description.
EMT potential for Al, Ni, Cu, Pd, Ag, Pt and Au developed by Jacobsen, Stoltze, and Norskov (1996) v000
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).

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 the "official" parametrization as published in Ref. 1.

Note on the cutoff: EMT uses a global cutoff, and this cutoff depends on the largest atom in the simulation. In OpenKIM the model does not reliably have access to all the species in a parallel simulation, so the cutoff is always set to the cutoff associated with the largest supported atom (in this case Silver).

For single-element simulations, please use the single-element parametrizations, as they use a cutoff more appropriate for the element in question (and are marginally faster).

These files are based on Asap version 3.11.4.


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).


HISTORY:
* This model was previously available as MO_118428466217_002. After the change to KIM API v2 the cutoff is handled in a marginally different way, and a new KIM model ID was assigned.
Species
The supported atomic species.
Ag, Al, Au, Cu, Ni, Pd, Pt
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin https://gitlab.com/asap/asap
Contributor Jakob Schiøtz
Maintainer Jakob Schiøtz
Published on KIM 2019
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
MO_115316750986_000
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_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_000
DOI 10.25950/d56e3e67
https://doi.org/10.25950/d56e3e67
https://commons.datacite.org/doi.org/10.25950/d56e3e67
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_003
DriverEMT_Asap__MD_128315414717_003
KIM API Version2.0
Forked From EMT_Asap_Standard_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217_002

(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
B 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: Ag

Species: Al

Species: Au

Species: Cu

Species: Ni

Species: Pd

Species: Pt





Elastic constants for cubic crystals at zero temperature and pressure v004

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/10.25950/75393d88

Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc) by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.
Test Test Results Link to Test Results page Benchmark time
Usertime 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 Ag at zero temperature view 1838
Elastic constants for bcc Al at zero temperature view 1548
Elastic constants for bcc Au at zero temperature view 2354
Elastic constants for bcc Cu at zero temperature view 1580
Elastic constants for bcc Ni at zero temperature view 2064
Elastic constants for bcc Pd at zero temperature view 1967
Elastic constants for bcc Pt at zero temperature view 1580
Elastic constants for fcc Ag at zero temperature view 1644
Elastic constants for fcc Al at zero temperature view 2644
Elastic constants for fcc Au at zero temperature view 1838
Elastic constants for fcc Cu at zero temperature view 2225
Elastic constants for fcc Ni at zero temperature view 2451
Elastic constants for fcc Pd at zero temperature view 1451
Elastic constants for fcc Pt at zero temperature view 1902
Elastic constants for sc Ag at zero temperature view 1612
Elastic constants for sc Al at zero temperature view 1967
Elastic constants for sc Au at zero temperature view 1902
Elastic constants for sc Cu at zero temperature view 1483
Elastic constants for sc Ni at zero temperature view 1580
Elastic constants for sc Pd at zero temperature view 1902
Elastic constants for sc Pt at zero temperature view 1644


Elastic constants for hexagonal crystals at zero temperature v003

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/10.25950/2e4b93d9

Computes the elastic constants for hcp crystals by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.
Test Test Results Link to Test Results page Benchmark time
Usertime 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 Ag at zero temperature view 1483
Elastic constants for hcp Al at zero temperature view 1773
Elastic constants for hcp Au at zero temperature view 1258
Elastic constants for hcp Cu at zero temperature view 1580
Elastic constants for hcp Ni at zero temperature view 1806
Elastic constants for hcp Pd at zero temperature view 1548
Elastic constants for hcp Pt at zero temperature view 1902


Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v005

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/10.25950/f3eec5a9

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 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 Ag view 838
Equilibrium zero-temperature lattice constant for bcc Al view 774
Equilibrium zero-temperature lattice constant for bcc Au view 645
Equilibrium zero-temperature lattice constant for bcc Cu view 935
Equilibrium zero-temperature lattice constant for bcc Ni view 967
Equilibrium zero-temperature lattice constant for bcc Pd view 967
Equilibrium zero-temperature lattice constant for bcc Pt view 709
Equilibrium zero-temperature lattice constant for diamond Ag view 774
Equilibrium zero-temperature lattice constant for diamond Au view 613
Equilibrium zero-temperature lattice constant for diamond Cu view 838
Equilibrium zero-temperature lattice constant for diamond Ni view 806
Equilibrium zero-temperature lattice constant for diamond Pd view 613
Equilibrium zero-temperature lattice constant for diamond Pt view 1258
Equilibrium zero-temperature lattice constant for fcc Ag view 645
Equilibrium zero-temperature lattice constant for fcc Al view 645
Equilibrium zero-temperature lattice constant for fcc Au view 774
Equilibrium zero-temperature lattice constant for fcc Cu view 677
Equilibrium zero-temperature lattice constant for fcc Ni view 903
Equilibrium zero-temperature lattice constant for fcc Pd view 580
Equilibrium zero-temperature lattice constant for fcc Pt view 935
Equilibrium zero-temperature lattice constant for sc Ag view 871
Equilibrium zero-temperature lattice constant for sc Al view 677
Equilibrium zero-temperature lattice constant for sc Au view 548
Equilibrium zero-temperature lattice constant for sc Cu view 451
Equilibrium zero-temperature lattice constant for sc Ni view 580
Equilibrium zero-temperature lattice constant for sc Pd view 1000
Equilibrium zero-temperature lattice constant for sc Pt view 871


Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v004

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/10.25950/25bcc28b

Calculates lattice constant of hexagonal bulk structures at zero temperature and pressure by using simplex minimization to minimize the potential energy.
Test Test Results Link to Test Results page Benchmark time
Usertime 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 Ag view 6449
Equilibrium lattice constants for hcp Al view 5965
Equilibrium lattice constants for hcp Au view 6320
Equilibrium lattice constants for hcp Cu view 6642
Equilibrium lattice constants for hcp Ni view 8061
Equilibrium lattice constants for hcp Pd view 6255
Equilibrium lattice constants for hcp Pt view 6707


Phonon dispersion relations for an fcc lattice v003

Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2018
DOI: https://doi.org/10.25950/e272ebaf

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 Ag view 72420
Phonon dispersion relations for fcc Al view 72678
Phonon dispersion relations for fcc Au view 74580
Phonon dispersion relations for fcc Cu view 73581
Phonon dispersion relations for fcc Ni view 71807
Phonon dispersion relations for fcc Pd view 71807
Phonon dispersion relations for fcc Pt view 71904


High-symmetry surface energies in cubic lattices and broken bond model v003

Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2018
DOI: https://doi.org/10.25950/cb6e3ef2

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 following 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 Ag view 24699
Broken-bond fit of high-symmetry surface energies in fcc Al view 25860
Broken-bond fit of high-symmetry surface energies in fcc Au view 28536
Broken-bond fit of high-symmetry surface energies in fcc Cu view 33340
Broken-bond fit of high-symmetry surface energies in fcc Ni view 40918
Broken-bond fit of high-symmetry surface energies in fcc Pd view 30148
Broken-bond fit of high-symmetry surface energies in fcc Pt view 33566


CohesiveEnergyVsLatticeConstant__TD_554653289799_002
Test Error Categories Link to Error page
Cohesive energy versus lattice constant curve for bcc Silver other view
Cohesive energy versus lattice constant curve for bcc Aluminum other view
Cohesive energy versus lattice constant curve for bcc Gold other view
Cohesive energy versus lattice constant curve for bcc Copper other view
Cohesive energy versus lattice constant curve for bcc Nickel other view
Cohesive energy versus lattice constant curve for bcc Palladium other view
Cohesive energy versus lattice constant curve for bcc Platinum other view
Cohesive energy versus lattice constant curve for diamond Silver other view
Cohesive energy versus lattice constant curve for diamond Gold other view
Cohesive energy versus lattice constant curve for diamond Copper other view
Cohesive energy versus lattice constant curve for diamond Nickel other view
Cohesive energy versus lattice constant curve for diamond Palladium other view
Cohesive energy versus lattice constant curve for diamond Platinum other view
Cohesive energy versus lattice constant curve for fcc Silver other view
Cohesive energy versus lattice constant curve for fcc Aluminum other view
Cohesive energy versus lattice constant curve for fcc Gold other view
Cohesive energy versus lattice constant curve for fcc Copper other view
Cohesive energy versus lattice constant curve for fcc Nickel other view
Cohesive energy versus lattice constant curve for fcc Palladium other view
Cohesive energy versus lattice constant curve for fcc Platinum other view
Cohesive energy versus lattice constant curve for sc Silver other view
Cohesive energy versus lattice constant curve for sc Aluminum other view
Cohesive energy versus lattice constant curve for sc Gold other view
Cohesive energy versus lattice constant curve for sc Copper other view
Cohesive energy versus lattice constant curve for sc Nickel other view
Cohesive energy versus lattice constant curve for sc Palladium other view
Cohesive energy versus lattice constant curve for sc Platinum other view

LatticeConstantCubicEnergy__TD_475411767977_005
Test Error Categories Link to Error page
Equilibrium zero-temperature lattice constant for diamond Al other view

StackingFaultFccCrystal__TD_228501831190_001




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