High-pressure high-temperature equation of state of graphite from Monte Carlo simulations

The thermoelastic behavior of graphite is experimentally accessible in a limited range of pressures and temperatures. Here we perform Monte Carlo simulations based on the accurate long range carbon bond-order potential (LCBOPII) in order to study graphite in a wider range of thermodynamic conditions. We present the volume-pressure equation of state and related thermoelastic properties up to 4000 K and 20 GPa. (C) 2010 Elsevier Ltd. All rights reserved.