Favored composition design and atomic structure characterization for ternary Al-Cu-Y metallic glasses via proposed interatomic potential.

Abstract

A realistic interatomic potential is constructed for the Al-Cu-Y system under a newly proposed formulism and applied to perform atomistic simulations, leading to predicting a hexagonal composition region within which metallic glass formation is energetically favored and the region is defined as the quantitative glass formation ability of the system. Amorphization driving force of a glassy alloy is then calculated to correlate the readiness of its forming ability in practice, and a local optimized stoichiometry is pinpointed to be Al74Cu14Y12, of which the metallic glass could be most stable or easiest obtainable. The predictions are well supported by the experimental observations reported so far in the literature. Further structural analysis indicates that adding Y extends the short-range landscape and facilitates developing a hybridized icosahedral- and fcc-like packing in the medium-range, eventually enhancing the glass formation ability of the system.