Application of the Phase-Field Crystal Model for Quantitative Materials Modeling

The recently proposed Phase-Field Crystal (PFC) model [1] can be used to model materials on microscopic length but diffusive time scales. The model can be related to the classical density functional theory of liquids [2] allowing modeling of solidification, phase segregation, grain growth, elastic and plastic deformations in anisotropic systems with multiple crystal orientations. In this talk, I will discuss recent progress on using the PFC model and its extensions to describe quantitative modeling of selected properties of BCC Fe [3]. \\[4pt] [1] K.R. Elder, M. Katakowski, M. Haataja, and M. Grant, Phys. Rev. Lett. {\bf 88}, 245701 (2002); K.R. Elder and M. Grant, Phys. Rev. E {\bf 70}, 051605 (2004).\\[0pt] [2] K.R. Elder, Nikolas Provatas, Joel Berry, Peter Stefanovic, and Martin Grant, Phys. Rev. B {\bf 75}, 064107 (2007).\\[0pt] [3] A. Jaatinen, C. V. Achim, K. R. Elder, and T. Ala-Nissila, Phys. Rev. E {\bf 80}, 031602 (2009).