Abstract

This study explores the capability of V-Al alloys to form an amorphous structure using molecular dynamics simulations, focusing on the effects of cooling rates and atomic compositions. The results demonstrated that the V50Al50 alloy forms a well-amorphous structure at cooling rates of 1012 K/s or higher, with a glass transition temperature increasing with cooling rate. Radial distribution function analysis revealed medium-range order, and Voronoi polyhedra analysis indicated a densely packed amorphous matrix, particularly for faster cooling rates. Increasing Al content disrupted local ordering, while Al-poor samples exhibited more ordered structures, which may enhance stiffness and resistance to deformation. The effect of hydrogen incorporation was also examined, revealing a softening effect in the V90Al10 MG, where hydrogen impurities decreased the overall strength. Interestingly, the softening effect was less pronounced in the equiatomic V50Al50 alloy, where similar strengths were observed between the hydrogenated and non-hydrogenated samples. These findings highlight the potential of V-Al alloys to form metallic glasses that could be used in hydrogen storage applications. © 2025 IOP Publishing Ltd. All rights, including for text and data mining, AI training, and similar technologies, are reserved.