材料科学
超单元
格子(音乐)
密度泛函理论
亚稳态
化学物理
Atom(片上系统)
结晶学
应变能
相(物质)
热力学
计算化学
地质学
化学
有机化学
嵌入式系统
有限元法
物理
海洋学
雷雨
量子力学
计算机科学
声学
作者
Yi Wang,Zi‐Kui Liu,Long‐Qing Chen,Chris Wolverton
出处
期刊:Acta Materialia
[Elsevier BV]
日期:2007-08-30
卷期号:55 (17): 5934-5947
被引量:104
标识
DOI:10.1016/j.actamat.2007.06.045
摘要
Abstract The metastable β″-Mg5Si6 phase is often the most effective hardening precipitate in Al-rich Al–Mg–Si alloys. Two important factors that control the precipitate morphology are the strain energy and the interfacial energy between the precipitate and the matrix. By means of a first-principles supercell approach and density functional theory calculations, we have studied the interfacial properties between β″-Mg5Si6 and α-Al. We carefully construct a large number of interfacial cells in order to elucidate preferred interfacial terminations and orientations, as well as atom alignment and intermixing across the interface. Each of the low-energy interfaces we found possesses two key attributes: a high number of Al–Si bonds across the interface, and a face-centered cubic topological alignment of atoms across those interfaces. Our first-principles results yield quantitative values for the interfacial energies, lattice mismatches and strain energies that can be used in future predictions of precipitate morphologies as a function of size.
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