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Sci Rep. 2016 Jun 9;6:27708. doi: 10.1038/srep27708.

Structural disorder in metallic glass-forming liquids.

Author information

1
College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan, 030024, China.
2
Shanxi key laboratory of advanced magnesium-based materials, Taiyuan University of Technology, Taiyuan, 030024, China.
3
State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao, 066004, China.
4
Advanced Technology &Materials Co., Ltd., China Iron &Steel Research Institute Group, Beijing, 100081, China.
5
Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials (Ministry of Education), Shandong University, Jinan 250061, China.

Abstract

We investigated structural disorder by a new structural parameter, quasi-nearest atom (QNA), in atomistic configurations of eight metallic glass-forming systems generated through molecular dynamics simulations at various temperatures. Structural analysis reveals that the scaled distribution of the number of QNA appears to be an universal property of metallic liquids and the spatial distribution of the number of QNA displays to be clearly heterogeneous. Furthermore, the new parameter can be directly correlated with potential energy and structural relaxation at the atomic level. Some straightforward relationships between QNA and other properties (per-atom potential energy and α-relaxation time) are introduced to reflect structure-property relationship in metallic liquids. We believe that the new structural parameter can well reflect structure disorder in metallic liquids and play an important role in understanding various properties in metallic liquids.

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