Abstract

Crystal-liquid interfaces in nickel are investigated by molecular-dynamics computer simulations. Inhomogeneous systems of size L(x) x L(y) x L(z) with L(z) = 5L(y) are prepared where the crystal fcc phase at different orientations coexists with the liquid phase, separated by planar interfaces in the xy-plane. The lateral dimensions are varied, using two different geometries with L(x) = L(y) and with L(y) >> L(x). In the framework of capillary wave theory (CWT), anisotropic interfacial stiffnesses and tensions are determined using different predictions of CWT with respect to the spectrum, finite-size broadening and different geometries. From a parameterization in terms of cubic harmonics up to 8th order, the anisotropic interfacial free energy is obtained. Copyright (C) EPLA, 2011