Ab initio molecular dynamics study of first-order phase transitions: Melting of silicon

Osamu Sugino, Roberto Car

Research output: Contribution to journalArticle

150 Scopus citations

Abstract

We present a scheme to compute the thermodynamic properties and the phase stability of materials based on parameter-free microscopic quantum theory. Taking silicon as an example we show that properties like the specific entropy, the specific volume, or the heat capacity of a solid and a liquid can be calculated accurately. In particular, we can locate the solid-liquid phase boundary and compute how thermodynamic properties change upon melting. This greatly extends the range of first-principles predictions of materials properties.

Original languageEnglish (US)
Pages (from-to)1823-1826
Number of pages4
JournalPhysical review letters
Volume74
Issue number10
DOIs
StatePublished - Jan 1 1995

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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