Phase-field-crystal models for condensed matter dynamics on atomic length and diffusive time scales: an overview
journal contributionposted on 06.11.2017 by Heike Emmerich, Hartmut Lowen, Raphael Wittkowski, Thomas Gruhn, Gyula Toth, Gyorgy Tegze, Laszlo Granasy
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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.
This work has been supported by the EU FP7 Projects “ENSEMBLE” (contract no. NMP4-SL- 2008-213669) and “EXOMET” (contract no. NMP-LA-2012-280421, co-funded by ESA), by the ESA MAP/PECS project “MAGNEPHAS III”, and by the German Research Foundation (DFG) in the context of the DFG Priority Program 1296.
- Mathematical Sciences