EMBEDDED ATOM METHOD FOR PHONON FREQUENCIES IN TRANSITION-METALS

The Embedded Atom Method (EAM) has been applied to calculate the phonon frequencies of transition metals Ni, Pd, and Cu. It is found that the EAM with the first neighbor potential can not assure to reproduce the phonon frequencies at zone boundary. To reproduce the measured phonon frequencies accurately, we provide a modification with the force field of the third neighbor potential interactions in the EAM by considering somewhat non-uniform distribution of electron densities in real transition metals, except for Cu in which the non-nearest potential interactions can be neglected. © 1990.