Carbon Phase Diagram fromAb InitioMolecular Dynamics

Xiaofei Wang, Sandro Scandolo, Roberto Car
2005 Physical Review Letters  
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
more » ... a reentrant point in the diamond melting line but find no evidence for a first order liquid-liquid phase transition near the reentrant point.
doi:10.1103/physrevlett.95.185701 pmid:16383918 fatcat:qmt52kxi6vahxhmgofqp2sgnou