Minimal phase-field crystal modeling of vapor-liquid-solid coexistence and transitions

TL;DR

This paper introduces a versatile phase-field crystal model that captures vapor-liquid-solid coexistence and transitions, enabling detailed analysis of phase behavior and material properties in a unified continuum framework.

Contribution

The study develops a high-order density-field phase-field crystal model that systematically analyzes phase coexistence and transitions, demonstrating broad applicability and ability to predict material properties.

Findings

Successfully models vapor-liquid-solid coexistence and transitions.

Identifies temperature-density and temperature-pressure phase diagrams.

Simulates structural evolution and material property effects.

Abstract

A phase-field crystal model based on the density-field approach incorporating high-order interparticle direct correlations is developed to study vapor-liquid-solid coexistence and transitions within a single continuum description. Conditions for the realization of the phase coexistence and transition sequence are systematically analyzed and shown to be satisfied by a broad range of model parameters, demonstrating the high flexibility and applicability of the model. Both temperature-density and temperature-pressure phase diagrams are identified, while structural evolution and coexistence among the three phases are examined through dynamical simulations. The model is also able to produce some temperature and pressure related material properties, including effects of thermal expansion and pressure on equilibrium lattice spacing, and temperature dependence of saturation vapor pressure. This model can be used as an effective approach for investigating a variety of material growth and deposition processes based on vapor-solid, liquid-solid, and vapor-liquid-solid growth.