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Carbon Phase Diagram fromAb InitioMolecular Dynamics
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
doi:10.1103/physrevlett.95.185701
pmid:16383918
fatcat:qmt52kxi6vahxhmgofqp2sgnou