Density functional theory for the freezing of soft-core fluids

TL;DR

This paper develops a straightforward density functional theory to predict solid phase behaviors of soft-core particle systems, successfully capturing phase transitions and re-entrant melting phenomena.

Contribution

It introduces a simple DFT approach applicable to soft-core potentials, accurately describing phase diagrams and solid transitions.

Findings

Qualitative agreement with known phase diagrams

Captures bcc-fcc solid transitions

Models re-entrant melting in Gaussian systems

Abstract

We present a simple density functional theory for the solid phases of systems of particles interacting via soft-core potentials. In particular, we apply the theory to particles interacting via repulsive point Yukawa and Gaussian pair potentials. We find qualitative agreement with the established phase diagrams for these systems. The theory is able to account for the bcc-fcc solid transitions of both systems and the re-entrant melting that the Gaussian system exhibits.