Loading...
Phase-field crystal model for a diamond-cubic structure
Author(s)
Chan, V. W.L.
Pisutha-Arnond, N.
Thornton, K.
Date Issued
May 14, 2015
Type
Article
Abstract
We present a structural phase-field crystal model [M. Greenwood, Phys. Rev. Lett. 105, 045702 (2010)PRLTAO0031-900710.1103/PhysRevLett.105.045702] 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.
Citation
Physical Review E Statistical Nonlinear and Soft Matter Physics, 91(5), 2015