| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1415697 | Carbon | 2011 | 5 Pages |
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.
Graphical abstractUsing 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 full-size imageDownload 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.
