Interatomic potential to calculate the driving force, optimized composition, and atomic structure of the Cu-Hf-Al metallic glasses

Abstract

An interatomic potential is proposed for the Cu-Hf-Al system and applied in molecular dynamics/statics simulations. Simulations predict a hexagonal composition region for the Cu-Hf-Al metallic glass formation. Kinetically, a local maximum driving force, defined by energy difference between the solid solution and disordered state, is predicted to be at Cu48Hf41Al11, close to the experimentally measured optimized composition. Moreover, Voronoi tessellation analysis shows that though the icosahedron and icosidihedron are dominant configurations, the fractions of both icosihexahedron and icosioctahedron decrease with increasing Al content, correlating closely with the atomic radii and the heat of mixing of the component metals.