New density functional approach for solid-liquid-vapor transitions in pure materials

Abstract

A new phase field crystal (PFC) type theory is presented, which accounts for the full spectrum of solid-liquid-vapor phase transitions within the framework of a single density order parameter. Its equilibrium properties show the most quantitative features to date in PFC modelling of pure substances, and full consistency with thermodynamics in pressure-volume-temperature space is demonstrated. A method to control either the volume or the pressure of the system is also introduced. Non-equilibrium simulations show that 2 and 3-phase growth of solid, vapor and liquid can be achieved, while our formalism also allows for a full range of pressure-induced transformations. This model opens up a new window for the study of pressure driven interactions of condensed phases with vapor, an experimentally relevant paradigm previously missing from phase field crystal theories.

5 pages, 4 figures, peer reviewed version

References in corpus (4)

• Phase-field-crystal models for condensed matter dynamics on atomic length and diffusive time scales: an overview
• Phase-field crystal study of grain-boundary premelting
• Dynamical density functional theory for dense atomic liquids
• Phase Field Crystal Modeling as a Unified Atomistic Approach to Defect Dynamics

Cited by in corpus (2)

• Phase-field crystal model for ordered crystals
• Simulating complex crystal structures using the phase-field crystal model