Calculation of Vacancy Induced Properties in FCC Metals Using an Alternative Lattice Dynamical Model

Abstract

Combining the conventional Kanzaki's lattice statics method with an alternative lattice dynamical model called decoupling transformation, a new approach is proposed to calculate the vacancy induced properties in FCC metals. This approach has the advantage over the traditional least-square fit approach in the way that all the model parameters are linearly independent and so it can avoid the problem of non-uniqueness in dynamical model parameters when interactions with more distant atoms are taken into account by fitting to the experimental phonon frequencies only. Numerical results on the lattice dynamical properties such as phonon dispersion curves and interatomic interaction force constants and the vacancy induced properties such as the atomic displacements, lattice relaxation energy, divacancy interaction energy and relaxation volume are obtained specifically for two similar FCC metals, to wit, Cu and Ni and are compared with previous calculations. It is concluded that the interatomic interactions up to the fourth nearest neighbours are already good enough for describing both the lattice vibrational and vacancy induced properties for both metals.