Melting curve of Si by means of the Z-method

Abstract

The melting curve of silicon is investigated through classical molecular dynamics simulations. We explore pressures from 0 to 20 GPa using the EDIP, Stillinger-Weber, and Tersoff interactomic potentials. Using the Z method, we demonstrate that the predicted melting temperature Tm can be significantly overestimated, depending on the potential chosen. Our results show that none of the potentials explored is able to reproduce the experimental melting curve of silicon by means of the Z-method. However, the EDIP potential does predict the change in the Clapeyron slope, associated with the diamond to β-tin phase transition.