Freezing Transitions in Liquids Characterized by a Favoured Local Structure

TL;DR

This study uses Monte Carlo simulations to explore how a favored local structure influences the phase transitions in a 2D lattice liquid, revealing diverse transition types and the dual role of structure on freezing behavior.

Contribution

It systematically analyzes all eight FLS geometries in 2D liquids, uncovering various transition types and clarifying the local structure's dual impact on freezing.

Findings

Identified first order, continuous, and multi-step transitions.

Resolved the dual influence of local structure on transition behavior.

Demonstrated the role of local structure energy and entropy in freezing.

Abstract

The ordering transitions of a 2D lattice liquid characterized by a single favoured local structure (FLS) are studied using Monte Carlo simulations. All eight distinct geometries for the FLS are considered and we find a variety of ordering transitions - first order, continuous and multi-step transitions. Using a microcanonical representation of the freezing transition we resolve the dual influence of the local structure on the ordering transition, i.e. via the energy of the crystal and the entropy cost of structure in the liquid.