Molecular-dynamics based insights into the problem of graphite melting

Abstract

The experimental data on graphite melting temperature remain poorly determined despite the long history of investigations. The experimental results cover the wide span from 3800 to 5000 K that is an essentially larger uncertainty than the errors of individual experiments. In this work, we deploy the molecular dynamics method and expand our previous study of the kinetics of graphite melting comparing different carbon interatomic potentials. Here we consider the melting front propagation rate, the aspects of defect formation and single graphene layer decay. The results obtained allow us also to discuss the aspects of graphite-vapor and possible graphite-carbyne phase transitions at low pressures.