Carbon phase diagram from ab initio molecular dynamics

Xiaofei Wang, Sandro Scandolo, Roberto Car

Research output: Contribution to journalArticlepeer-review

141 Scopus citations


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
Issue number18
StatePublished - Oct 28 2005

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy


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