Computer simulation of local order in condensed phases of silicon

Frank H. Stillinger and Thomas A. Weber
Phys. Rev. B 31, 5262 – Published 15 April 1985; Erratum Phys. Rev. B 33, 1451 (1986)
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Abstract

A model potential-energy function comprising both two- and three-atom contributions is proposed to describe interactions in solid and liquid forms of Si. Implications of this potential are then explored by molecular-dynamics computer simulation, using 216 atoms with periodic boundary conditions. Starting with the diamond-structure crystal at low temperature, heating causes spontaneous nucleation and melting. The resulting liquid structurally resembles the real Si melt. By carrying out steepest-descent mappings of system configurations onto potential-energy minima, two main conclusions emerge: (1) a temperature-independent inherent structure underlies the liquid phase, just as for ‘‘simple’’ liquids with only pair interactions; (2) the Lindemann melting criterion for the crystal apparently can be supplemented by a freezing criterion for the liquid, where both involve critical values of appropriately defined mean displacements from potential minima.

  • Received 7 November 1984

DOI:https://doi.org/10.1103/PhysRevB.31.5262

©1985 American Physical Society

Erratum

Authors & Affiliations

Frank H. Stillinger and Thomas A. Weber

  • AT&T Bell Laboratories, Murray Hill, New Jersey 07974

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Issue

Vol. 31, Iss. 8 — 15 April 1985

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