Ab initio modeling of the amorphization process in a Fe−Zr system

Abstract

Ab initio molecular dynamics simulations of the amorphization process in a Fe−Zr system have been presented. The atomic positions in the Fe₂₉Zr₃ supercell are modeled by simulating the annealing by the density functional theory in the generalized gradient approximation. Changes in the density of electronic states of the Fe₂₉Zr₃ supercell under crystalline-liquid-amorphous phase transitions are discussed. The most marked difference between the electronic spectrum of the liquid and amorphous phases is a pseudogap at the Fermi level, which is consistent with the Nagel–Tauc electronic criterion of amorphous metallic alloy thermal stability.