Phase-field crystal model for materials with anomalous expansion during solidification and its application to the cavitation of supercooled water droplets

Abstract

Unlike most pure materials, liquid water and silicon exhibit a decrease in density upon solidification, a behavior with important implications for natural and industrial processes. In this work, we propose a modification to previous vapor-liquid-solid phase-field crystal (PFC) models that allows the simulation of such anomalous density changes upon solidification. We describe the differences between the original and modified PFC models' phase diagrams and energy landscapes, specifically highlighting the equilibrium properties of the anomalous density model. The model is used to simulate a deeply quenched liquid droplet undergoing solidification under the assumption of two-time dynamics to allow for rapid elastic relaxation. Overpressurization-induced cavitation and damped oscillator behavior are observed within the simulated droplet, in agreement with recent experiments on supercooled water droplets.