Jump to: Files | Wiki

ThreeBodyCluster_BH__MD_043141570610_000

Title
A single sentence description.
Three-body cluster potential by Biswas and Hamann (1987) v000
Description A theory of classical two- and three-body interatomic potentials is developed. The ability of the classical potentials to model quantum-mechanical local-density-functional calculations for a wide range of silicon structures is explored. In developing classical models it was found to be necessary to perform new local-density-functional calculations for self-interstitial and layered silicon structures. Two different potentials are derived from fits and tests to energies of bulk, surface, layered, and self-interstitial structures. One potential models bulk energies and high-pressure properties well; the other is more appropriate for properties of the tetrahedral structure. Simulated annealing is used to find low-energy structures for silicon-atom clusters.
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor dipghosh
Maintainer dipghosh
Author Dipanjan Ghosh
Publication Year 2019
Item Citation

This Model Driver originally published in [1] is archived in OpenKIM [2-4].

[1] Biswas R, Hamann DR. New classical models for silicon structural energies. Phys Rev B. 1987;36(12):6434–45. doi:10.1103/PhysRevB.36.6434

[2] Ghosh D. Three-body cluster potential by Biswas and Hamann (1987) v000. OpenKIM; 2019. doi:10.25950/972369ee

[3] 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

[4] 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.
Short KIM ID
The unique KIM identifier code.
MD_043141570610_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.
ThreeBodyCluster_BH__MD_043141570610_000
DOI 10.25950/972369ee
https://doi.org/10.25950/972369ee
https://search.datacite.org/works/10.25950/972369ee
KIM Item TypeModel Driver
KIM API Version2.0
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
100.00% C



Wiki


Login to edit Wiki content




Wiki Contributors
2019-05-10T08:51:41.361133 tadmor
2019-05-09T20:58:09.455384 tadmor
2019-05-09T18:24:01.727405 dipghosh