DYNAMICAL EFFECTS AND VACANCY MOTION IN SILICON AT HIGH TEMPERATURE

Enrico Smargiassi and Roberto Car
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Enrico Smargiassi: Centre Européen de Calcul Atomique et Moléculaire, ENS Lyon, 69364 Lyon CEDEX 07, France
Roberto Car: Departement de Physique, University of Geneva, Quai E. Ansermet, Geneva, Switzerland

International Journal of Modern Physics C (IJMPC), 1996, vol. 07, issue 01, 57-64

Abstract: We report a first-principles Molecular Dynamics investigation of the atomic motion in Silicon in the presence of an artificially created vacancy at high temperature(T ≥ 1200K). We observe that atomic diffusion events are affected by strong dynamical correlations. At temperatures close to the melting point we discover characteristic premelting phenomena which involve simultaneous jumps of several atoms and introduce a large amount of disorder in the structure.

Date: 1996
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DOI: 10.1142/S0129183196000065

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