Formation and evolution of nano-clusters in a large-scale system of Cu-Zr alloy during rapid solidification process

被引：0

作者：

Mo, Yun-Fei ^{[1
]}

Liu, Rang-Su ^{[1
]}

Liang, Yong-Chao ^{[1
]}

Zhang, Hai-Tao ^{[1
,5
]}

Tian, Ze-An ^{[1
]}

Hou, Zhao-Yang ^{[3
]}

Liu, Hai-Rong ^{[2
]}

Zhou, Li-Li ^{[4
]}

Peng, Ping ^{[2
]}

Gao, Ting-Hong ^{[6
]}

机构：

[1] School of Physics and Microelectronics Science, Hunan University, Changsha,410082, China

[2] College of Materials Science and Engineering, Hunan University, Changsha,410082, China

[3] Department of Applied Physics, Chang'An University, Xi'an,710064, China

[4] Department of Information Engineering, Gannan Medical University, Ganzhou,341000, China

[5] Department of Electronic and Communication Engineering, Changsha University, Changsha,410003, China

[6] Institute of New Type Optoelectronic Materials and Technology, College of Science, Guizhou University, Guiyang,550025, China

来源：

Computational Materials Science | 2015年 / 98卷

基金：

中国国家自然科学基金;

关键词：

Rapid solidification - Nanoclusters - Supercooling - Amorphous alloys - Copper alloys - Large scale systems - Binary alloys - Zirconium alloys - Metallic glass - Atoms - Mechanical stability;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

To investigate the formation and evolution mechanisms of nano-clusters formed during the rapid solidification process, a molecular dynamics (MD) simulation study has been performed for a system consisting of 106 atoms of Cu64.5Zr35.5 alloy. Adopting a new cluster-type index method (CTIM-3) to analyse the local atomic clusters, it is found that the dominant microstructural configurations in the supercooled liquid and amorphous are the icosahedrons and their combinations, especially the intercross-sharing (IS) clusters linked of two icosahedrons (IS-ICO-clusters) can be used to build some larger IS-ICO nano-clusters with different sizes. Highly interesting, in the system the number of atoms in various IS-ICO nano-clusters demonstrates a magic number sequence of 19, 23, 25, 27, 29, 31, 33, 35, 37, 41, 43, and so on. The magic number clusters can be classified into three main types: chain-like, triangle-tailed and quadrilateral-tailed. The degree of tightness for IS-ICO nano-cluster can be expressed by formula nI/nIS. And some IS-ICO nano-structures have stronger mechanical stability and can bear higher load. © 2014 Published by Elsevier B.V.

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