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).
Use this Potential

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
Driver	EMT_Asap__MD_128315414717_001
KIM API Version	1.6
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

• No Tests associated with this Model
• Tests are paired to Models through Test Results

• No Errors associated with this Model

EMT_Asap_Standard_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217.params

LICENSE.CDDL

Makefile

README

Species.mk

kimprovenance.edn

kimspec.edn

EMT_Asap_Standard_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217_001.txz	Tar+XZ	Linux and OS X archive
EMT_Asap_Standard_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217_001.zip	Zip	Windows archive

This Model requires a Model Driver. Archives for the Model Driver EMT_Asap__MD_128315414717_001 appear below.

EMT_Asap__MD_128315414717_001.txz	Tar+XZ	Linux and OS X archive
EMT_Asap__MD_128315414717_001.zip	Zip	Windows archive

WARNING: This model has turned out to be somewhat broken. It crashes in some tests, and it reports a slightly too low cutoff to the test/simulation. A revised version fixing these issues, supporting parallel calculations and supporting more neighborlist types will soon be released. Best regards Jakob Schiøtz Department of Physics Technical University of Denmark October 20, 2014.



Wiki Contributors

2014-10-19T17:13:00

schiotz