Three-body interaction and phonon dispersion relations in aluminium

Abstract

Based on an ab initio cohesive energy calculation and a model of three-body interaction, the pair potential can be calculated using the Mobius inversion theorem in the theory of numbers. Then the atomic force constants and the phonon dispersion for A1 are evaluated both with and without three-body interaction. Compared with experiments, the results show that taking the three-body interaction into account considerably improves the dispersions. Contrary to previous work, the method for calculating the atomic force constants and phonon dispersions presented here is simple, with only two adjustable parameters.