Ab initio molecular dynamics simulation for structural transition of Zr during rapid quenching processes

被引：35

作者：

Fang, H. Z. ^{[1
]}

Hui, X. ^{[1
]}

Chen, G. L. ^{[1
]}

Oettking, R. ^{[2
]}

Liu, Y. H. ^{[2
]}

Schaefer, J. A. ^{[2
]}

Liu, Z. K. ^{[3
]}

机构：

[1] Univ Sci & Technol Beijing, State Key Lab Adv Met & Mat, Beijing 100083, Peoples R China

[2] Tech Univ Ilmenau, Dept Tech Phys 1, D-98693 Ilmenau, Germany

[3] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2008年 / 43卷 / 04期

基金：

中国国家自然科学基金; 美国国家科学基金会;

关键词：

First principle; Zr; Metallic glasses; Atomic structure; Pair correlation function; Bond pair analysis;

D O I：

10.1016/j.commatsci.2008.03.011

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We report the results of ab initio molecular dynamics simulation for the structural transition of Zr during two distinct quenching processes (Q1: 4.3 x 10(13) K/s, Q2: 2.0 x 10(14) K/s). In both the quenching processes, structural transition details have been analyzed by pair correlation functions g(r) and bond pair analysis technique. It is shown that the liquid Zr transforms to a metastable bcc phase (beta-Zr) at the temperature about 1000 K as quenched at the rate of 4.3 X 10(13) K/s. When quenched at 2.0 x 10(14) K/s, however, the crystallization is suppressed and the liquid Zr is frozen into a glass state. The bond pair analysis reveals that the dominant bond pairs in the liquid and glass states are the 1551, 1541, 1431, 1661 and 1441, indicating that the short range order in both states mostly consists of icosahedral, tetrahedral and bcc clusters. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：1123 / 1129

页数：7

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