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.

Using Monte Carlo simulation of an atomistic model for carbon based on an accurate long range carbon bond-order potential (LCBOPII) we determined the equation of state and the thermoelastic properties of graphite up to 4000 K and 20 GPa.Figure optionsDownload as PowerPoint slideResearch highlights
► Monte Carlo simulation of graphite over wide range of pressures and temperatures.
► Accurate parametrized equation-of-state of graphite up to phase boundaries with diamond and liquid carbon.
► Simulation data constitute important input for the study of graphite-based strong materials.