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

Luca Ghringhelli (1) , Chantal Valeriani (2) , Jan Los (3) , Evert Jan Meijer (4) , Annalisa Fasolino (3) , Daan Frenkel (5)

1 Max Planck Institute for Polymer Research
2 Edin. - University of Edinburgh
3 Radboud University [Nijmegen]
4 UvA - Universiteit van Amsterdam
5 Chemistry

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.

Mots clés: Physical Sciences

Luca Ghringhelli, Chantal Valeriani, Jan Los, Evert Jan Meijer, Annalisa Fasolino, et al.. (SI) State-of-the-art models for the phase diagram of carbon and diamond nucleation. Molecular Physics, 2008, 106 (16-18), pp.2011-2038. ⟨10.1080/00268970802077884⟩. ⟨hal-00513200⟩