Ab initio molecular dynamics simulations were performed to investigate the effect of similar elements on the shortto medium-range atomic packing features in Ce70Al30 and La70Al30 glass-forming alloys. 4 f electrons of...Ab initio molecular dynamics simulations were performed to investigate the effect of similar elements on the shortto medium-range atomic packing features in Ce70Al30 and La70Al30 glass-forming alloys. 4 f 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 4 f 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.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant Nos.51631003 and 51271197)the National Basic Program of China(Grant No.2015CB856800)+1 种基金the Fundamental Research Funds for the Central Universities,Chinathe Research Funds of Renmin University of China(Grant No.16XNLQ01)
文摘Ab initio molecular dynamics simulations were performed to investigate the effect of similar elements on the shortto medium-range atomic packing features in Ce70Al30 and La70Al30 glass-forming alloys. 4 f 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 4 f 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.
