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

doi:10.1088/1674-1056/27/5/056102

中国物理B ›› 2018, Vol. 27 ›› Issue (5): 56102-056102.doi: 10.1088/1674-1056/27/5/056102

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

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

F X Li(李福祥), J B Kong(孔吉波), M Z Li(李茂枝)

Department of Physics, Beijing Key Laboratory of Opto-electronic Functional Materials & Micro-nano Devices, Renmin University of China, Beijing 100872, China

收稿日期:2018-02-08 修回日期:2018-02-26 出版日期:2018-05-05 发布日期:2018-05-05
通讯作者: M Z Li E-mail:maozhili@ruc.edu.cn
基金资助:
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,and the Research Funds of Renmin University of China (Grant No.16XNLQ01).

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

F X Li(李福祥), J B Kong(孔吉波), M Z Li(李茂枝)

Department of Physics, Beijing Key Laboratory of Opto-electronic Functional Materials & Micro-nano Devices, Renmin University of China, Beijing 100872, China

Received:2018-02-08 Revised:2018-02-26 Online:2018-05-05 Published:2018-05-05
Contact: M Z Li E-mail:maozhili@ruc.edu.cn
Supported by:
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,and the Research Funds of Renmin University of China (Grant No.16XNLQ01).

摘要/Abstract

摘要：

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.

关键词: rare earth-based metallic glasses, medium-range order, molecular dynamics simulation

Abstract:

Key words: rare earth-based metallic glasses, medium-range order, molecular dynamics simulation

中图分类号: (Computer simulation of liquid structure)

61.20.Ja

61.25.Mv (Liquid metals and alloys) 64.70.pe (Metallic glasses) 64.70.Q- (Theory and modeling of the glass transition)

李福祥, 孔吉波, 李茂枝. Ab initio molecular dynamics study on the local structures in Ce₇₀Al₃₀ and La₇₀Al₃₀ metallic glasses[J]. 中国物理B, 2018, 27(5): 56102-056102.

F X Li(李福祥), J B Kong(孔吉波), M Z Li(李茂枝). Ab initio molecular dynamics study on the local structures in Ce₇₀Al₃₀ and La₇₀Al₃₀ metallic glasses[J]. Chin. Phys. B, 2018, 27(5): 56102-056102.

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

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

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