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Local structure of the Zr–Al metallic glasses studied by proposed n-body potential through molecular dynamics simulation

Published online by Cambridge University Press:  31 January 2011

S.Z. Zhao ,
J.H. Li  and
B.X. Liu
B.X. Liu*
Affiliation:
Advanced Materials Laboratory, Department of Materials Science and Engineering, Tsinghua University, Beijing 100084, People's Republic of China
*
a)Address all correspondence to this author. e-mail: dmslbx@mail.tsinghua.edu.cn
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Abstract

An n-body potential is first constructed for the Zr–Al system and proven to be realistic by reproducing a number of important properties of the system. Applying the constructed potential, molecular dynamics simulations, chemical short-range order (CSRO) calculation, and Honeycutt and Anderson (HA) pair analysis are carried out to study the Zr–Al metallic glasses. It is found that for the binary Zr–Al system, metallic glasses are energetically favored to be formed within composition range of 35–75 at.% Al. The calculation shows that the CSRO parameter is negative and could be up to −0.17, remarkably indicating that there exists a chemical short-range order in the Zr–Al metallic glasses. The HA pair analysis also reveals that there are diverse short-range packing units in the Zr–Al metallic glasses, in which icosahedra and icosahedra/face-centered cubic (fcc)-defect structures are predominant.

Keywords

AlloyAmorphousSimulation
Type
Articles
Information
Journal of Materials Research , Volume 25 , Issue 9 , September 2010 , pp. 1679 - 1688
Copyright
Copyright © Materials Research Society 2010

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