STUDY ON LOCAL BONDING CHARACTERISTICS OF METALLIC GLASSES BY QUANTUM-CHEMICAL CALCULATIONS

The local bonding characteristics of the metallic glasses have been st udied in terms of the quantum chemical calculations of clusters, T6B a nd T27B7 (T = Fe, Co, Ni), using the LCAO-MO Slater method. The result s showed that the effects of B caused covalent bonding between T and B . The argument about the relation between charge transfer and magnetic moment has been clarified based on the calculations. The moment reduc tion was attributed to (1) the redistribution of alpha (spin up) and b eta (spin down) electrons and (2) the increase of electronic charge in the 3d for T atoms. In contrast, the amount of charge lost from the T 4s and 4p was larger than the charge gained by the T 3d; as a result, charge transfer took place from T to B atoms.