Evolution of the atomic structure of a supercooled Zr55Cu35Al10 liquid

Abstract Structural data from the supercooled Zr55Cu35Al10 ternary alloy liquid were collected in-situ in the temperature range from 1172 K to 953 K during continuous cooling using the high-energy synchrotron X-ray Advanced Photon Source. The lowest-r peaks of the pair distribution functions (PDFs) sharpened, becoming higher and narrower, with decreasing temperature. The experimental data are in good agreement with the results of ab-initio molecular dynamics (AIMD) simulations. Quantitative analyses of the simulated structures (clusters, interconnecting zones and free volume) in the supercooled liquid were made based on the tight-bond cluster model. The significance of Al additions on the increase in glass forming ability (GFA) was estimated from the simulated structures and their electronic structure analysis.