title: Calculating the role of composition in the anisotropy of solid-liquid interface energy using phase-field-crystal theory.
abstract: This work uses Ginzburg-Landau theory derived from a recent structural phase-field-crystal model of binary alloys developed by the authors to study the roles of concentration, temperature, and pressure on the interfacial energy anisotropy of a solid-liquid front. It is found that the main contribution to the change in anisotropy with concentration arises from a change in preferred crystallographic orientation controlled by solute-dependent changes in the two-point density correlation function of a binary alloy, a mechanism that leads to such phenomena as solute-induced elastic strain and dislocation-assisted solute clustering. Our results are consistent with experimental observations in recent studies by Rappaz et al. [J. Fife, P. Di Napoli, and M. Rappaz, Metall. Mater. Trans. A 44, 5522 (2013)]. This is the first PFC work, to our knowledge, to incorporate temperature, pressure, and density into the thermodynamic description of alloys.
authors.affiliation: Department of Physics, Centre for the Physics of Materials, McGill University, Montreal, QC, Canada.
authors.forename: Bernadine A
authors.initials: BA
authors.lastname: Jugdutt
authors.affiliation: Department of Physics, Centre for the Physics of Materials, McGill University, Montreal, QC, Canada.|Department of Materials Science and Engineering, McGill University, Montreal, QC, Canada.|Northwestern-Argonne Institute of Science and Engineering, Northwestern University, Evanston, Illinois, USA.|Materials Science and Engineering Division, National Institute of Standards and Technology, Gaithersburg, Maryland, USA.
authors.forename: Nana
authors.initials: N
authors.lastname: Ofori-Opoku
authors.affiliation: Department of Physics, Centre for the Physics of Materials, McGill University, Montreal, QC, Canada.
authors.forename: Nikolas
authors.initials: N
authors.lastname: Provatas