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Carbon phase diagram from ab initio molecular dynamics

Phys Rev Lett. 2005 Oct 28;95(18):185701. doi: 10.1103/PhysRevLett.95.185701. Epub 2005 Oct 25.

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.