Theoretical studies on structural models of metallic glass alloys

Abstract

Recently developed modeling techniques are applied to the study of binary metallic-glass-alloy systems. Computer-generated models of glass alloys in the families Pd-Si, Fe-P, Fe-B, and Pd-Ge have been analyzed, and compare favorably to the known properties of these glasses. New, and as yet unmeasured, structural features are predicted for the Fe-B system. Systematic variations of structural features in paircorrelation functions are predicted and are used to explain variations in pair-interaction energetics, which is offered as an explana ion for the long-known trend of increasing hardness and glass-transition temperature with increasing metalloid content. Further analysis suggests that the structures are collections of well-defined molecular units. The existence of such units and their packing properties could be the source of the physics which causes the deepening of the eutectic in the phase diagram of glass-forming alloys.