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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.
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Contributor Dipanjan Ghosh
Maintainer Dipanjan Ghosh
Published on KIM 2019
How to Cite

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

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Funding Not available
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DOI 10.25950/972369ee
KIM Item TypeModel Driver
KIM API Version2.0
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2019-05-10T08:51:41.361133 tadmor
2019-05-09T20:58:09.455384 tadmor
2019-05-09T18:24:01.727405 dipghosh