期刊
APPLIED SURFACE SCIENCE
卷 270, 期 -, 页码 584-589出版社
ELSEVIER
DOI: 10.1016/j.apsusc.2013.01.089
关键词
First-principles calculation; Interface; Heterogeneous nucleation; Al4C3; Magnesium alloys; Grain refining
类别
资金
- National Natural Science Foundation of China [51264032]
- The Ministry of Education Scientific Research Foundation for the returned overseas [44]
- Natural Science Foundation of Jiangxi Province [20114BAB206021, 20114BAB206037]
In order to explore the interfacial structure of Mg/Al4C3 interface and clarify the heterogeneous nucleation potential of Al4C3 particles in Mg melt. The atomic structure, bonding, and interfacial energy of Mg/Al4C3 interfaces were studied by first-principles calculations to analyze the sequence of Mg atoms onto the surface of Al4C3 (0 0 0 1) slab. Surface energy calculations show that the outmost layer of Al4C3 free surface having a preference of C atom termination. And polar covalent/ionic mixed bonds are formed across interface during the combination of Mg atoms with C-terminated Al4C3 surface. The calculated interfacial energy of Mg/Al4C3 interface is much smaller than that between alpha-Mg and magnesium melts, proving the excellent nucleation potency of Al4C3 particles for alpha-Mg grains from interfacial atomic structure and atomic bonding energy considerations. (c) 2013 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