Dresden 2014 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 84: Poster: Electronic structure theory / Carbon (other than graphene) / Si, Ge, and SiC / III-V semiconductors (other than nitrides)

HL 84.10: Poster

Wednesday, April 2, 2014, 17:00–20:00, P1

Comparison of melting properties reproduced by the MOD Tersoff potential in diamond silicon structures with experimental values. — •Robert König, Vladimir Lipp, Dmitriy S. Ivanov, and Martin E. Garcia — Universität Kassel, Institut für Physik, Heinrich-Plett-Straße 40, 34132 Kassel, Germany

Abstract

Inspite of being one of the most widely used interatomic potentials for silicon, the Tersoff potential showed some discrepancies for the description of the melting properties for diamond silicon. In order to clear this issue Sakai et al. improved the Tersoff potential through changes in the angular dependent term. The improved potential was named the MOD Tersoff potential. Using classical Molecular Dynamics the properties of the MOD Tersoff potential at the melting point were computed in two ways. First the equilibrium melting temperature was determined from a sequence of liquid-crystal coexistence simulation performed at different pressures. In the second part, other properties like the volume of melting and the enthalpie of melting were found from another sequence of constant pressure and constant temperature simulations where the interatomic distance and the energy per atom were computed as a function of temperature. The results showed good agreement with their experimental values published in literature.