A phase field crystal (PFC) density functional for binary mixtures is coarse grained and a formalism for calculating the simultaneous concentration, temperature, and density dependence of the surface energy anisotropy of a solid-liquid interface is developed. The methodology systematically relates bulk free energy coefficients arising from coarse graining to thermodynamic data, while gradient energy coefficients are related to molecular properties. Our coarse-grained formalism is applied to the determination of surface energy anisotropy in two-dimensional Zn-Al films, a situation relevant for quantitative phase field simulations of dendritic solidification in zinc coatings.
|Journal||Physical Review E - Statistical, Nonlinear, and Soft Matter Physics|
|Publication status||Published - 18 Oct 2010|
|MoE publication type||A1 Journal article-refereed|