Carbon phase diagram from ab initio molecular dynamics.
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.
Wang
Xiaofei
X
Department of Chemistry and Princeton Institute for the Science and Technology of Materials, Princeton University, Princeton, New Jersey 08544, USA.
Scandolo
Sandro
S
Car
Roberto
R