Ab initio molecular dynamics study on the local structures in Ce₇₀Al₃₀ and La₇₀Al₃₀ metallic glasses

Ab initio molecular dynamics simulations were performed to investigate the effect of similar elements on the short-to medium-range atomic packing features in Ce₇₀Al₃₀ and La₇₀Al₃₀ glass-forming alloys. 4f electrons of Ce element in Ce₇₀Al₃₀ alloy were properly treated in electronic calculations. The local atomic structures in both alloys are qualitatively similar. However, the local environments of Al atoms in Ce₇₀Al₃₀ alloy show fluctuation with temperature in the cooling process, which could result from 4f electrons of Ce elements. Surprisingly, the medium-range atomic packing features of Al atoms in both MGs are quite different, although Ce and La elements are similar. These findings are useful for understanding the enhanced glass-forming ability by similar element substitution in RE-based MGs from a medium-range structure perspective.