Phase Stability in Transition-Metal Laves Phases

Abstract

We report a successful first-principles calculation of the correlation between crystal structure and d-electron-to-atom ratio in the transition-metal Laves alloys. The existence of a Hume-Rothery-type rule is related to geometrical similarities of the structures. The d-band binding is the main determinant of structure, and the common-band model is well obeyed, with a deviation whose physical interpretation we discuss. An experimental test is suggested.