Anomalous structure-property relationships in metallic glasses through pressure-mediated glass formation

Metallic glasses are commonly found to favor denser packing structures and icosahedral order in experiments, simulations, and theoretical models. Here we present a molecular dynamics simulation study of Cu-Zr metallic glasses, prepared through a pressure-mediated pathway. The resulting glasses exhibit anomalous structure-property relationships; these glasses are less energetically stable, concomitant with a denser atomic packing and a significant increase in icosahedral short-range order. The enhanced icosahedral order is shown to be accompanied by a pressure-mediated change in chemical short-range order. The results demonstrate that in amorphous alloys (nonmonatomic), theoretical frameworks of the two-order-parameter model must be generalized to account for chemical degrees of freedom.