2005/10/25 by Xiaofei Wang, Sandro Scandolo, Roberto Car · 1 citation
Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #High-pressure geophysics and materials #Diamond and Carbon-based Materials Research #Force Microscopy Techniques and Applications
paper · doi:10.1103/physrevlett.95.185701
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.