Carbon phase diagram from ab initio molecular dynamics

Xiaofei Wang, Sandro Scandolo, Roberto Car

Research output: Contribution to journalArticle

106 Scopus citations

Abstract

We compute the free energy of solid and liquid diamond from first-principles electronic structure theory using efficient thermodynamic integration techniques. Our calculated melting curve is in excellent agreement with the experimental estimate of the graphite-diamond-liquid triple point and is consistent with shock wave experiments. We predict the phase diagram of diamond at pressures and temperatures that are difficult to access experimentally. We confirm early speculations on the presence of a reentrant point in the diamond melting line but find no evidence for a first order liquid-liquid phase transition near the reentrant point.

Original languageEnglish (US)
Article number185701
JournalPhysical review letters
Volume95
Issue number18
DOIs
StatePublished - Oct 28 2005

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

Fingerprint Dive into the research topics of 'Carbon phase diagram from ab initio molecular dynamics'. Together they form a unique fingerprint.

  • Cite this