Phase-Field Crystal Modeling of Material Behavior

Abstract

The phase-field crystal, PFC, method introduced by Elder and coworkers [1–3], can be viewed as multiscale simulation algorithm that bridges the classical molecular dynamics, MD, simulations and the phase-field methods covered in the previous chapters. PFC method introduces an order parameter defined as the local-time-averaged atomic number density which is able to produce periodicity of crystal lattices. In the model, any perturbation or lattice defects result in an increase in the free energy, thus enabling to obtain the information which has been only possible by the atomistic simulations previously. In addition, PFC method produces various atomistic events in much larger spatial and temporal dimensions that are not easily accessible with current MD simulation techniques. Therefore, PFC method has emerged as an attractive simulation approach.