Anomalous Features in the Potential Energy Landscape of a Waterlike Monatomic Model with Liquid and Glass Polymorphism.

Abstract

We study the potential energy landscape (PEL) of a waterlike monatomic liquid that exhibits a liquid-liquid phase transition (LLPT) and glass-glass transformation (GGT). We identify two anomalous features of the PEL that give origin to both phenomena. Specifically, during the pressure-induced LLPT and GGT, (i)the inherent structures (IS) energy becomes a concave function of volume, and (ii)the IS pressure exhibits a van der Waals-like loop. We argue that features (i) and (ii)imply that the GGT is a (nonequilibrium) first-order phase transition, analogous to the LLPT. Interestingly, contrary to the case of the classical ST2 model for water, (a)we do not find two separate PEL megabasins (one for the low-density glass and liquid, and another for the high-density glass and liquid), and (b) features (i)-(ii) persist at temperatures well above the LLPT.