TY - JOUR
T1 - Phase-field-crystal calculation of crystal-melt surface tension in binary alloys
AU - Provatas, Nikolas
AU - Majaniemi, Sami
PY - 2010/10/18
Y1 - 2010/10/18
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=78651323038&partnerID=8YFLogxK
U2 - 10.1103/PhysRevE.82.041601
DO - 10.1103/PhysRevE.82.041601
M3 - Article
AN - SCOPUS:78651323038
SN - 1539-3755
VL - 82
JO - Physical Review E - Statistical, Nonlinear, and Soft Matter Physics
JF - Physical Review E - Statistical, Nonlinear, and Soft Matter Physics
IS - 4
M1 - 041601
ER -