STRUCTURE OF AMORPHOUS FE-ZR ALLOYS

A detailed molecular dynamics study of the atomic structure of amorphous Fe-Zr alloys, based on interatomic forces derived from a recently developed hybridized nearly-free-electron tight-binding-bond theory, is presented. The results of the calculations show a trend from trigonal-prismatic to polytetrahedral local order and from moderate to strong chemical order with decreasing Fe content. A detailed analysis of the bond lengths, coordination numbers and bond angles demonstrates the close relationship between the local order in the glass and the corresponding crystalline intermetallic compound.