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

• 来源期刊: 中国物理B（英文版）
• 关键词: rare earth-based metallic glasses medium-range order molecular dynamics simulation
• 年，卷（期）: 2018,（5）
• 页码范围: 405-411
• 页数: 7页
• 语种: 英文
• DOI: 10.1088/1674-1056/27/5/056102

摘要

Ab initio molecular dynamics simulations were performed to investigate the effect of similar elements on the shortto medium-range atomic packing features in Ce70Al30and La70Al30glass-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.