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Crystal-liquid interfaces and phase relations in stable and metastable silicon at positive and negative pressure

Daisenberger, D; McMillan, PF; Wilson, M; (2010) Crystal-liquid interfaces and phase relations in stable and metastable silicon at positive and negative pressure. PHYS REV B , 82 (21) , Article 214101. 10.1103/PhysRevB.82.214101.

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Abstract

The phase diagram of pure silicon is investigated by molecular-dynamics computer simulation. The liquid/crystal coexistence curves are determined at both positive and negative pressures for the type I and II clathrates as well as for the diamond (Si-I) structure. Both clathrates are predicted to be thermodynamically stable relative to Si-I in the negative pressure regime. The structure of each of the respective liquid/crystal interfaces is investigated in terms of the atom environments. The clathrate/liquid interfacial structure is found to be significantly different to that observed for the Si-I/liquid boundary.

Type:Article
Title:Crystal-liquid interfaces and phase relations in stable and metastable silicon at positive and negative pressure
DOI:10.1103/PhysRevB.82.214101
Keywords:DENSITY FRAMEWORK FORM, MOLECULAR-DYNAMICS, BAND-GAP, CLATHRATE, HYDRATE, GROWTH, GE, SI, SIMULATION, SEMICONDUCTORS
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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