Ab initio molecular dynamics study on the local structures in Ce_(70)Al_(30) and La_(70)Al_(30) metallic glasses

作     者：F X Li J B Kong M Z Li 李福祥;孔吉波;李茂枝

作者机构：Department of Physics Beijing Key Laboratory of Opto-electronic Functional Materials ＆ Micro-nano Devices Renmin University of China Beijing 100872 China 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2018年第27卷第5期

页      面：405-411页

核心收录：

学科分类：08[工学] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

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) the Fundamental Research Funds for the Central Universities,China the Research Funds of Renmin University of China(Grant No.16XNLQ01) 

主　　题：rare earth-based metallic glasses medium-range order molecular dynamics simulation 

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 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.