Site preference and vibrational properties of ScCu xAl 12− x

Abstract

The phase stability and site preference of Cu in ScCu x Al 12− x were studied based on the pair potentials obtained by the lattice inversion method. The lattice constants of ScCu x Al 12− x with the content x were calculated and the results are in good agreement with experiment. The properties related to lattice vibration, such as the phonon density of states, specific heat and vibrational entropy, were also evaluated. The Debye and Einstein temperatures were used to characterize the acoustic branches and optic branches, respectively. In addition, several simple mechanical properties were investigated.