Complex Phase Behavior of Repulsive Step Potential Systems in Three Dimensions

Abstract

The comprehensive computer simulation study of the phase diagram of the repulsive step potential system in three dimensions is represented. We show that the system with a simple purely repulsive isotropic potential demonstrates a number of unusual features. The maxima and minima on the melting curve are found for some regions of potential parameters. It is shown that the phase diagram in $ρ-T$ plane includes two isostructural crystalline parts separated by the disordered phase which is amorphous at low enough temperatures. Phase diagram in the (P-T) plane shows that the transition to the amorphous state occurs approximately along the extrapolated spinodals. Structural FCC-BCC phase transition is found at high densities.