New density functional approach for solid-liquid-vapor transitions in pure materials.
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 modeling 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. Nonequilibrium 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.
Department of Physics, Centre for the Physics of Materials, McGill University, Montreal, Quebec H3A 2T8, Canada.
Gabriel
G
Kocher
Department of Physics, Centre for the Physics of Materials, McGill University, Montreal, Quebec H3A 2T8, Canada.
Nikolas
N
Provatas