Phase-field-crystal models for condensed matter dynamics on atomic length and diffusive time scales: an overview

Here, we review the basic concepts and applications of the phase-field-crystal (PFC) method, which is one of the latest simulation methodologies in materials science for problems, where atomic- and microscales are tightly coupled. The PFC method operates on atomic length and diffusive time scales, and thus constitutes a computationally efficient alternative to molecular simulation methods. Its intense development in materials science started fairly recently following the work by Elder et al. [Phys. Rev. Lett. 88 (2002), p. 245701]. Since these initial studies, dynamical density functional theory and thermodynamic concepts have been linked to the PFC approach to serve as further theoretical fundaments for the latter. In this review, we summarize these methodological development steps as well as the most important applications of the PFC method with a special focus on the interaction of development steps taken in hard and soft matter physics, respectively. Doing so, we hope to present today's state of the art in PFC modelling as well as the potential, which might still arise from this method in physics and materials science in the nearby future.Comment: 95 pages, 48 figure

Phase field modelling of surfactants in multi-phase flow

A diffuse interface model for surfactants in multi-phase flow with three or more fluids is derived. A system of Cahn-Hilliard equations is coupled with a Navier-Stokes system and an advection-diffusion equation for the surfactant ensuring thermodynamic consistency. By an asymptotic analysis the model can be related to a moving boundary problem in the sharp interface limit, which is derived from first principles. Results from numerical simulations support the theoretical findings. The main novelties are centred around the conditions in the triple junctions where three fluids meet. Specifically the case of local chemical equilibrium with respect to the surfactant is considered, which allows for interfacial surfactant flow through the triple junctions

Phase-field-crystal models for condensed matter dynamics on atomic length and diffusive time scales: an overview

Here we review the basic concepts and applications of the phase-field-crystal (PFC) method, which is one of the latest simulation methodologies in materials science for problems, where atomic- and microscales are tightly coupled. The PFC method operates on atomic length and diffusive time scales, and thus constitutes a computationally efficient alternative to molecular simulation methods. Its intense development in materials science started fairly recently following the work by Elder et al. [Phys. Rev. Lett. 88 (2002), p. 245701]. Since these initial studies, dynamical density functional theory and thermodynamic concepts have been linked to the PFC approach to serve as further theoretical fundamentals for the latter. In this review, we summarize these methodological development steps as well as the most important applications of the PFC method with a special focus on the interaction of development steps taken in hard and soft matter physics, respectively. Doing so, we hope to present today’s state of the art in PFC modelling as well as the potential, which might still arise from this method in physics and materials science in the nearby future

A Soluble Phase Field Model

The kinetics of an initially undercooled solid-liquid melt is studied by means of a generalized Phase Field model, which describes the dynamics of an ordering non-conserved field phi (e.g. solid-liquid order parameter) coupled to a conserved field (e.g. thermal field). After obtaining the rules governing the evolution process, by means of analytical arguments, we present a discussion of the asymptotic time-dependent solutions. The full solutions of the exact self-consistent equations for the model are also obtained and compared with computer simulation results. In addition, in order to check the validity of the present model we confronted its predictions against those of the standard Phase field model and found reasonable agreement. Interestingly, we find that the system relaxes towards a mixed phase, depending on the average value of the conserved field, i.e. on the initial condition. Such a phase is characterized by large fluctuations of the phi field.Comment: 13 pages, 8 figures, RevTeX 3.1, submitted to Physical Review