title: Phase-field crystal model for a diamond-cubic structure.
abstract: We present a structural phase-field crystal model [M. Greenwood et al., Phys. Rev. Lett. 105, 045702 (2010)] that yields a stable dc structure. The stabilization of a dc structure is accomplished by constructing a two-body direct correlation function (DCF) approximated by a combination of two Gaussian functions in Fourier space. A phase diagram containing a dc-liquid phase coexistence region is calculated for this model. We examine the energies of solid-liquid interfaces with normals along the [100], [110], and [111] directions. The dependence of the interfacial energy on a temperature parameter, which controls the heights of the peaks in the two-body DCF, is described by a Gaussian function. Furthermore, the dependence of the interfacial energy on the peak widths of the two-body DCF, which controls the excess energy associated with interfaces, defects, and strain, is described by an inverse power law. These relationships can be used to parametrize the phase-field crystal model for the dc structure to match solid-liquid interfacial energies to those measured experimentally or calculated from atomistic simulations.
authors.affiliation: Materials Science and Engineering Department, University of Michigan, Ann Arbor, Michigan 48109, USA.
authors.forename: V W L
authors.initials: VW
authors.lastname: Chan
authors.affiliation: Department of Industrial Engineering, Faculty of Engineering, King Mongkut's Institute of Technology Ladkrabang, Bangkok, Thailand.
authors.forename: N
authors.initials: N
authors.lastname: Pisutha-Arnond
authors.affiliation: Materials Science and Engineering Department, University of Michigan, Ann Arbor, Michigan 48109, USA.
authors.forename: K
authors.initials: K
authors.lastname: Thornton