期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 44, 期 2, 页码 802-806出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2008.05.031
关键词
Ab initio molecular dynamics; Mg-based BMG; Pair correlation function; Coordination number; Structure factor
资金
- National Nature Science Foundation of China [50431030]
- National Basic Research Program of China [2007CB613901]
Ab initio molecular dynamics simulation (AIMD) was performed on the structural evolution of Mg65Cu25Y10 alloy from 2000 K to 300 K. Pair correlation functions (PCFs), coordination numbers (CNs) and structure factors (SFs) of this glassy alloy were characterized. With the temperature decreased, the first peaks of both PCF and SF become narrower and higher. and shift to higher displacement or higher scattering vector. At the room temperature, the second peaks of both PCF and SF curves occur splitting, and the height of first peak of partial PCF for heterogenic atomic pairs is larger than that for homogenic atomic pairs. The generalized coordination numbers in this alloy are in good agreement with the results calculated by using efficient atomic packing model, which approves the atomic configuration of this alloy is in terms of dense packing. It was also found that the shape of both PCF and SF, and the CNs occur distinct change around 750 K (C) 2008 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据