Melting of corundum using conventional and two-phase molecular dynamic simulation method

Abstract 

The melting curve of corundum is calculated by using two approaches: the first one is conventional and the second one is two-phase molecular dynamics method both utilizing the same pairwise interatomic potential developed earlier on. The melting curve obtained by the two-phase simulation method is in agreement with the existing experimental data up to 25 GPa. A comparison of melting curves obtained by a two-phase simulation method and a conventional molecular dynamic method in NPT ensemble demonstrates a substantial overestimation of melting temperatures when applying conventional molecular dynamic technique. The inaccuracy of the conventional method increases with increasing pressure and, in the case of corundum, changes from about 300 K at 1 bar to about 1000 K at 1 Mbar.