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EMT_Asap_Standard_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217_001

Interatomic potential for Aluminum (Al), Copper (Cu), Gold (Au), Lead (Pb), Nickel (Ni), Platinum (Pt), Silver (Ag).
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Title
A single sentence description.
Standard Effective Medium Theory potential for face-centered cubic metals as implemented in ASE/Asap.
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 the "official" parametrization as published in Ref. 1.


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).


KNOWN ISSUES / BUGS:

* This implementation does not support ghost atoms,
i.e. numberContributingParticles must be equal to numberOfParticles. If
this is not the case, the ghost atoms are not handled the way OpenKIM
expects, and forces would be wrong. The model initialization therefore
fails if numberContributingParticles != numberOfParticles and the model
declares it wants to calculate forces.
In the long run, this should be fixed in Asap. For more info, see
https://trac.fysik.dtu.dk/projects/Asap/ticket/48

* On-the-fly modifications of the parameters is not supported. It should be
implemented.

* More testing is needed.

All URLs refer to the TRAC bug handling system of ASAP. You can check there
if the issues have been addressed.
Species
The supported atomic species.
Ag, Al, Au, Cu, Ni, Pb, Pt
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
This implementation does not support ghost atoms,
i.e. numberContributingParticles must be equal to numberOfParticles. If
this is not the case, the ghost atoms are not handled the way OpenKIM
expects, and forces would be wrong. The model initialization therefore
fails if numberContributingParticles != numberOfParticles and the model
declares it wants to calculate forces.
In the long run, this should be fixed in Asap. For more info, see
https://trac.fysik.dtu.dk/projects/Asap/ticket/48
Contributor Jakob Schiøtz
Maintainer Jakob Schiøtz
Published on KIM 2014
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
MO_118428466217_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_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217_001
Citable Link https://openkim.org/cite/MO_118428466217_001
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_001
DriverEMT_Asap__MD_128315414717_001
KIM API Version1.6
Previous Version EMT_Asap_Standard_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217_000


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: Pb

Species: Pt



Disclaimer From Model Developer

This implementation does not support ghost atoms,
i.e. numberContributingParticles must be equal to numberOfParticles. If
this is not the case, the ghost atoms are not handled the way OpenKIM
expects, and forces would be wrong. The model initialization therefore
fails if numberContributingParticles != numberOfParticles and the model
declares it wants to calculate forces.
In the long run, this should be fixed in Asap. For more info, see
https://trac.fysik.dtu.dk/projects/Asap/ticket/48

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  • No Errors associated with this Model




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Wiki Contributors
2014-10-19T17:13:00 schiotz