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Proceedings chapter
English

Thermodynamic properties and phase diagram of silicon from first-principles

Published in22nd International Conference on the Physics of Semiconductors, vol. 3, Editors Lockwood, David J., p. 197-200
Presented at Vancouver, August 15-19, 1994
PublisherSingapore : World Scientific
Publication date1995
Abstract

We present a scheme to compute the thermodynamic properties and the phase stability of materials based on parameter-free microscopic quantum theory. Taking Si as an example we show that properties like the specific entropy, volume, and heat capacity can be accurately calculated for various phases such as solid, liquid, and amorphous. In particular this allows us to accurately locate phase boundary in the full p-T diagram as well as to elucidate macroscopic thermodynamic properties of materials in terms of microscopic viewpoint.

Citation (ISO format)
SUGINO, Osamu, CAR, Roberto. Thermodynamic properties and phase diagram of silicon from first-principles. In: 22nd International Conference on the Physics of Semiconductors, vol. 3. Vancouver. Singapore : World Scientific, 1995. p. 197–200.
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Proceedings chapter (Published version)
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  • PID : unige:114686
ISBN9810229801
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