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Warning! Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.
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Updated! Potentials that share interactions are now listed as related models.
1987--Biswas-R-Hamann-D-R--Si
Citation: R. Biswas, and D.R. Hamann (1987), "New classical models for silicon structural energies",
Physical Review B,
36(12), 6434-6445. DOI:
10.1103/physrevb.36.6434.
Abstract: 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.
Date Created: October 5, 2010 | Last updated: June 09, 2022