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EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001

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) v001
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 3.11.5.


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
Publication Year 2019
How to Cite

This Model originally published in [1] is archived in OpenKIM [2-5].

[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 — (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.

[2] EMT potential for Al, Ni, Cu, Pd, Ag, Pt and Au developed by Jacobsen, Stoltze, and Norskov (1996) v001. OpenKIM; 2019. doi:10.25950/485ab326

[3] Effective Medium Theory (EMT) potential driver v004. OpenKIM; 2019. doi:10.25950/7e5b8be7

[4] 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

[5] 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_115316750986_001
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_001
DOI 10.25950/485ab326
https://doi.org/10.25950/485ab326
https://search.datacite.org/works/10.25950/485ab326
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_004
DriverEMT_Asap__MD_128315414717_004
KIM API Version2.0.2
Potential Type eam
Previous Version EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_000

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
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
P 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
F vc-unit-conversion mandatory
The model is able to correctly convert its energy and/or forces to different unit sets; 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.

Species: Au
Species: Ni
Species: Cu
Species: Pt
Species: Pd
Species: Ag
Species: Al


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.

Species: Cu
Species: Pd
Species: Pt
Species: Ni
Species: Au
Species: Al
Species: Ag


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.

Species: Cu
Species: Ag
Species: Ni
Species: Pt
Species: Au
Species: Pd
Species: Al


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.

Species: Ni
Species: Cu
Species: Ag
Species: Au
Species: Pd
Species: Pt
Species: Al


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.

Species: Ag
Species: Au
Species: Al
Species: Pt
Species: Pd
Species: Cu
Species: Ni


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.

Species: Au
Species: Cu
Species: Pt
Species: Al
Species: Pd
Species: Ni
Species: Ag


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.

Species: Pt
Species: Au
Species: Cu
Species: Pd
Species: Ni
Species: Ag
Species: Al


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.

Species: Pt
Species: Ni
Species: Cu
Species: Ag
Species: Pd
Species: Au
Species: Al


Cubic Crystal Basic Properties Table

Species: Ag

Species: Al

Species: Au

Species: Cu

Species: Ni

Species: Pd

Species: Pt



Tests



Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003

Creators: Daniel S. Karls
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/64cb38c5

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 Ag v003 view 2079
Cohesive energy versus lattice constant curve for bcc Al v003 view 2143
Cohesive energy versus lattice constant curve for bcc Au v003 view 2303
Cohesive energy versus lattice constant curve for bcc Cu v003 view 2367
Cohesive energy versus lattice constant curve for bcc Ni v003 view 2143
Cohesive energy versus lattice constant curve for bcc Pd v003 view 2303
Cohesive energy versus lattice constant curve for bcc Pt v003 view 2207
Cohesive energy versus lattice constant curve for diamond Ag v003 view 2367
Cohesive energy versus lattice constant curve for diamond Al v003 view 2431
Cohesive energy versus lattice constant curve for diamond Au v003 view 2079
Cohesive energy versus lattice constant curve for diamond Cu v003 view 2111
Cohesive energy versus lattice constant curve for diamond Ni v003 view 2271
Cohesive energy versus lattice constant curve for diamond Pd v003 view 2047
Cohesive energy versus lattice constant curve for diamond Pt v003 view 2335
Cohesive energy versus lattice constant curve for fcc Ag v003 view 2463
Cohesive energy versus lattice constant curve for fcc Al v003 view 2175
Cohesive energy versus lattice constant curve for fcc Au v003 view 2335
Cohesive energy versus lattice constant curve for fcc Cu v003 view 2207
Cohesive energy versus lattice constant curve for fcc Ni v003 view 2111
Cohesive energy versus lattice constant curve for fcc Pd v003 view 2271
Cohesive energy versus lattice constant curve for fcc Pt v003 view 1919
Cohesive energy versus lattice constant curve for sc Ag v003 view 2015
Cohesive energy versus lattice constant curve for sc Al v003 view 2335
Cohesive energy versus lattice constant curve for sc Au v003 view 1727
Cohesive energy versus lattice constant curve for sc Cu v003 view 2239
Cohesive energy versus lattice constant curve for sc Ni v003 view 2175
Cohesive energy versus lattice constant curve for sc Pd v003 view 1983
Cohesive energy versus lattice constant curve for sc Pt v003 view 2367


Elastic constants for cubic crystals at zero temperature and pressure v006

Creators: Junhao Li and Ellad Tadmor
Contributor: tadmor
Publication Year: 2019
DOI: https://doi.org/10.25950/5853fb8f

Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc, diamond) 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 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 Ag at zero temperature v006 view 1887
Elastic constants for bcc Al at zero temperature v006 view 2079
Elastic constants for bcc Au at zero temperature v006 view 1695
Elastic constants for bcc Cu at zero temperature v006 view 1503
Elastic constants for bcc Ni at zero temperature v006 view 2335
Elastic constants for bcc Pd at zero temperature v006 view 6206
Elastic constants for bcc Pt at zero temperature v006 view 1695
Elastic constants for diamond Ag at zero temperature v001 view 3647
Elastic constants for diamond Au at zero temperature v001 view 3167
Elastic constants for diamond Pd at zero temperature v001 view 4958
Elastic constants for diamond Pt at zero temperature v001 view 14267
Elastic constants for fcc Ag at zero temperature v006 view 3999
Elastic constants for fcc Al at zero temperature v006 view 6398
Elastic constants for fcc Au at zero temperature v006 view 1599
Elastic constants for fcc Cu at zero temperature v006 view 6046
Elastic constants for fcc Ni at zero temperature v006 view 6526
Elastic constants for fcc Pd at zero temperature v006 view 4223
Elastic constants for fcc Pt at zero temperature v006 view 1695
Elastic constants for sc Ag at zero temperature v006 view 1503
Elastic constants for sc Al at zero temperature v006 view 6270
Elastic constants for sc Au at zero temperature v006 view 6302
Elastic constants for sc Cu at zero temperature v006 view 1695
Elastic constants for sc Ni at zero temperature v006 view 2047
Elastic constants for sc Pd at zero temperature v006 view 1695
Elastic constants for sc Pt at zero temperature v006 view 1855


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 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 Ag at zero temperature view 2451
Elastic constants for hcp Al at zero temperature view 1806
Elastic constants for hcp Au at zero temperature view 2515
Elastic constants for hcp Cu at zero temperature view 1193
Elastic constants for hcp Ni at zero temperature view 1870
Elastic constants for hcp Pd at zero temperature view 1580
Elastic constants for hcp Pt at zero temperature view 1548


Relaxed energy as a function of tilt angle for a symmetric tilt grain boundary within a cubic crystal v002

Creators: Brandon Runnels
Contributor: brunnels
Publication Year: 2019
DOI: https://doi.org/10.25950/4723cee7

Computes grain boundary energy for a range of tilt angles given a crystal structure, tilt axis, and material.
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)
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Al v002 view 4274466
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Cu v000 view 6095627
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Ni v000 view 8084988
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Al v000 view 15174028
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Cu v000 view 20808352
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Ni v000 view 28545954
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Al v000 view 7201357
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Cu v000 view 11024432
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Ni v000 view 15515650
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Al v000 view 30585631
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Cu v000 view 45925112
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Ni v000 view 62047185


Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/2765e3bf

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 Ag v007 view 1599
Equilibrium zero-temperature lattice constant for bcc Al v007 view 1471
Equilibrium zero-temperature lattice constant for bcc Au v007 view 2015
Equilibrium zero-temperature lattice constant for bcc Cu v007 view 1631
Equilibrium zero-temperature lattice constant for bcc Ni v007 view 1919
Equilibrium zero-temperature lattice constant for bcc Pd v007 view 1695
Equilibrium zero-temperature lattice constant for bcc Pt v007 view 2143
Equilibrium zero-temperature lattice constant for diamond Ag v007 view 2015
Equilibrium zero-temperature lattice constant for diamond Al v007 view 1983
Equilibrium zero-temperature lattice constant for diamond Au v007 view 2271
Equilibrium zero-temperature lattice constant for diamond Cu v007 view 3135
Equilibrium zero-temperature lattice constant for diamond Ni v007 view 3327
Equilibrium zero-temperature lattice constant for diamond Pd v007 view 2975
Equilibrium zero-temperature lattice constant for diamond Pt v007 view 2879
Equilibrium zero-temperature lattice constant for fcc Ag v007 view 3711
Equilibrium zero-temperature lattice constant for fcc Al v007 view 3775
Equilibrium zero-temperature lattice constant for fcc Au v007 view 3103
Equilibrium zero-temperature lattice constant for fcc Cu v007 view 3679
Equilibrium zero-temperature lattice constant for fcc Ni v007 view 2495
Equilibrium zero-temperature lattice constant for fcc Pd v007 view 2015
Equilibrium zero-temperature lattice constant for fcc Pt v007 view 1887
Equilibrium zero-temperature lattice constant for sc Ag v007 view 1791
Equilibrium zero-temperature lattice constant for sc Al v007 view 1887
Equilibrium zero-temperature lattice constant for sc Au v007 view 2239
Equilibrium zero-temperature lattice constant for sc Cu v007 view 1791
Equilibrium zero-temperature lattice constant for sc Ni v007 view 1919
Equilibrium zero-temperature lattice constant for sc Pd v007 view 1983
Equilibrium zero-temperature lattice constant for sc Pt v007 view 2175


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 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 Ag view 5353
Equilibrium lattice constants for hcp Al view 7835
Equilibrium lattice constants for hcp Au view 6417
Equilibrium lattice constants for hcp Cu view 7642
Equilibrium lattice constants for hcp Ni view 7384
Equilibrium lattice constants for hcp Pd view 6675
Equilibrium lattice constants for hcp Pt view 6965


Linear thermal expansion coefficient of cubic crystal structures v001

Creators: Mingjian Wen
Contributor: Mwen
Publication Year: 2019
DOI: https://doi.org/10.25950/fc69d82d

This Test Driver uses LAMMPS to compute the linear thermal expansion coefficient at a finite temperature under a given pressure for a cubic lattice (fcc, bcc, sc, diamond) of a single given species.
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)
Linear thermal expansion coefficient of fcc Ag at 293.15 K under a pressure of 0 MPa v001 view 9020546
Linear thermal expansion coefficient of fcc Al at 293.15 K under a pressure of 0 MPa v001 view 12147855
Linear thermal expansion coefficient of fcc Au at 293.15 K under a pressure of 0 MPa v001 view 15024721
Linear thermal expansion coefficient of fcc Cu at 293.15 K under a pressure of 0 MPa v001 view 46260476
Linear thermal expansion coefficient of fcc Ni at 293.15 K under a pressure of 0 MPa v001 view 25274029
Linear thermal expansion coefficient of fcc Pd at 293.15 K under a pressure of 0 MPa v001 view 18263352
Linear thermal expansion coefficient of fcc Pt at 293.15 K under a pressure of 0 MPa v001 view 13837258


Phonon dispersion relations for an fcc lattice v004

Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2019
DOI: https://doi.org/10.25950/64f4999b

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 Ag v004 view 50351
Phonon dispersion relations for fcc Al v004 view 49391
Phonon dispersion relations for fcc Au v004 view 53070
Phonon dispersion relations for fcc Cu v004 view 49231
Phonon dispersion relations for fcc Ni v004 view 45232
Phonon dispersion relations for fcc Pd v004 view 51086
Phonon dispersion relations for fcc Pt v004 view 51182


Stacking and twinning fault energies of an fcc lattice at zero temperature and pressure v002

Creators: Subrahmanyam Pattamatta
Contributor: SubrahmanyamPattamatta
Publication Year: 2019
DOI: https://doi.org/10.25950/b4cfaf9a

Intrinsic and extrinsic stacking fault energies, unstable stacking fault energy, unstable twinning energy, stacking fault energy as a function of fractional displacement, and gamma surface for a monoatomic FCC 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)
Stacking and twinning fault energies for fcc Ag v002 view 9508026
Stacking and twinning fault energies for fcc Al v002 view 7865263
Stacking and twinning fault energies for fcc Au v002 view 9157779
Stacking and twinning fault energies for fcc Cu v002 view 9721777
Stacking and twinning fault energies for fcc Ni v002 view 12801198
Stacking and twinning fault energies for fcc Pd v002 view 11152677
Stacking and twinning fault energies for fcc Pt v002 view 7766129


High-symmetry surface energies in cubic lattices and broken bond model v004

Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2019
DOI: https://doi.org/10.25950/6c43a4e6

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 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 Ag v004 view 30166
Broken-bond fit of high-symmetry surface energies in fcc Al v004 view 29590
Broken-bond fit of high-symmetry surface energies in fcc Au v004 view 33109
Broken-bond fit of high-symmetry surface energies in fcc Cu v004 view 39506
Broken-bond fit of high-symmetry surface energies in fcc Ni v004 view 48271
Broken-bond fit of high-symmetry surface energies in fcc Pd v004 view 38035
Broken-bond fit of high-symmetry surface energies in fcc Pt v004 view 40818


Errors

ElasticConstantsCubic__TD_011862047401_006

ElasticConstantsFirstStrainGradient__TD_361847723785_000

Grain_Boundary_Symmetric_Tilt_Relaxed_Energy_vs_Angle_Cubic_Crystal__TD_410381120771_000

LatticeConstantCubicEnergy__TD_475411767977_006
Test Error Categories Link to Error page
Equilibrium zero-temperature lattice constant for diamond Al other view

LatticeConstantHexagonalEnergy__TD_942334626465_005

LatticeInvariantShearPathCubicCrystalCBKIM__TD_083627594945_001

LinearThermalExpansionCoeffCubic__TD_522633393614_000

StackingFaultFccCrystal__TD_228501831190_001

VacancyFormationEnergyRelaxationVolume__TD_647413317626_000

VacancyFormationMigration__TD_554849987965_000

binary_alloy_elastic_constant__TD_601231739727_000
Test Error Categories Link to Error page
Elastic constants of AlNi3 alloy in the L12 configuration mismatch view




Download Dependency

This Model requires a Model Driver. Archives for the Model Driver EMT_Asap__MD_128315414717_004 appear below.


EMT_Asap__MD_128315414717_004.txz Tar+XZ Linux and OS X archive
EMT_Asap__MD_128315414717_004.zip Zip Windows archive

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