The austenite/∊ martensite interface: A first-principles investigation of the fcc Fe(1 1 1)/hcp Fe(0 0 0 1) system
The austenite/∊ martensite interface: A first-principles investigation of the fcc Fe(1 1 1)/hcp Fe(0 0 0 1) system
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DOI：
10.1016/j.apsusc.2012.06.059
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发表时间：
2012-10
影响因子：
6.7
通讯作者：
S. J. Lee;Young Kook Lee;Aloysius Soon
中科院分区：
文献类型：
--
作者：
S. J. Lee;Young Kook Lee;Aloysius Soon
基于第一性原理密度泛函理论，研究了fcc Fe（111）和hcp Fe（0001）的表面能量学及其电子结构，以及fcc Fe(111)/hcp Fe（0001）体系的界面性质。有趣的是，我们发现这个系统的零温度界面能是负的，这主要是由界面上的化学键造成的。因此，本研究为从根本上理解与铁合金层错能密切相关的铁界面提供了一个初步的平台。
Based on first-principles density-functional theory, we study the surface energetics and its electronic structure of fcc Fe(111) and hcp Fe(0001), as well as the interfacial properties of the fcc Fe(111)/hcp Fe(0001) system. Interestingly, we find the zero-temperature interfacial energy of this system to be negative, largely accounted for by chemical bonding at this interface. Consequently, this study provides an initial platform for the fundamental understanding of iron interfaces which is closely related to the stacking fault energy in iron alloys.