PHONON DISPERSION, STRUCTURE STABILITY, SURFACE RELAXATION, AND SURFACE ENERGY FOR METALS Ni, Cu, AND Pd

摘要

A simple analytical embedded-atom potential (phys. stat. soli b203, (1997)) is used to calculate phonon dispersions, surface energies, surface relaxation, and structure stability of fcc metals Cu, Ni, and Pd. The calculated surface energies and surface relaxation are found to be in reasonable agreement with experimental data. The fcc structure is also predicted to be preferred to the hcp and the bcc structure in energitics for these metals. Finally, the phonon dispersions of Cu, Ni, and Pd are calculated and in extremely good agreement with experimental results.