State-of-the-art models for the phase diagram of carbon and diamond nucleation

Abstract

We review recent developments in the modelling of the phase diagram and the kinetics of crystallization of carbon. In particular, we show that a particular class of bond-order potentials (the so-called LCBOP models) account well for many of the known structural and thermodynamic properties of carbon at high pressures and temperatures. We discuss the LCBOP models in some detail. In addition, we briefly review the ``history'' of experimental and theoretical studies of the phase behaviour of carbon. Using a well-tested version of the LCBOP model (viz. LCBOPI+) we address some of the more controversial hypotheses concerning the phase behaviour of carbon, in particular: the suggestion that liquid carbon can exist in two phases separated by a first-order phase transition and the conjecture that diamonds could have formed by homogeneous nucleation in Uranus and Neptune.

arXiv comment28 pages, 15 figures. To appear in Mol. Phys. in 2008

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• Contact angle dependence on the fluid-wall dispersive energy
• Grand canonical steady-state simulation of nucleation
• Liquid methane at extreme temperature and pressure: Implications for models of Uranus and Neptune
• Quantum molecular dynamics simulations of thermophysical properties of fluid ethane
• Isotopic effects in structural properties of graphene