Progression of Phase Behavior for a Sequence of Model Core-Softened Potentials

TL;DR

This study explores how varying the depth of an outer well in a core-softened potential affects phase behavior, revealing transitions and maxima in melting temperatures relevant to supercooled water models.

Contribution

It provides detailed phase diagrams for a class of core-softened potentials, highlighting how well depth influences phase transitions and melting behavior.

Findings

Transition from simple-hexagonal to close-packed structure with increasing well depth

Melting temperature exhibits a maximum at certain pressures for deeper wells

Metastable isostructural transition does not persist into supercooled liquid

Abstract

A series of phase diagrams is obtained for a smooth pair-potential with an outer well and a repulsive inner shoulder. Condensed phase coexistence curves are located using free-energy calculations. Liquid-vapour equilibria are obtained with multicanonical methods. As the depth of the outer well is increased, a simple-hexagonal to close packed transition appears in the solid leading to a discontinuity in the slope of the melting curve. For deeper wells the simple hexagonal melting temperature exhibits a maximum with respect to pressure. The onset of the predicted metastable isostructural transition is studied. It is shown that this does not persist into the supercooled liquid. The relevence of these findings to models of supercooled water is discussed.