宋先达,江勇,曹富华.异质界面诱发晶构转变的界面应变机制[J].稀有金属材料与工程,2019,48(5):1573~1578.[Xianda Song,Yong Jiang,Fuhua Cao.Heterointerface induced crystallographic transformation:interfacial strain mechanism[J].Rare Metal Materials and Engineering,2019,48(5):1573~1578.]
异质界面诱发晶构转变的界面应变机制
投稿时间:2018-01-11  修订日期:2018-01-11
中文关键词:  Fe/Ni  异质界面  相变  界面应变  第一性原理
基金项目:国家自然科学基金面上项目(No. 51471189),国家重大基础研究(973计划)项目子课题(No. 2014CB644001-2)
中文摘要:
      异质相界面诱发晶构转变是一种特殊的界面现象,在诸多实验研究中均有发现和报道,但机制不明。本文以Fe/Ni界面为例,对BCC/FCC型异质相界面的原子结构和能量学开展第一性原理计算研究,确定了满足{111}Ni/{110}Fe (K-S)关系的界面精细原子结构,并进一步推断该界面处的晶构转变只在临近界面的Ni(111)原子层。其诱发机制主要是界面应变,而与界面原子磁矩的变化无关。
Heterointerface induced crystallographic transformation:interfacial strain mechanism
英文关键词:Fe/Ni  heterointerface  crystallographic transition  interfacial strain  first principles
英文摘要:
      Heterointerface induced crystallographic transformation, as a very unique interface phenomenon, has been recently reported in several experiment studies, but its origin has not yet been clarified. In this study, taking the Ni(111)/Fe(110) interface as an exemplary case, we investigate the atomic structures, energetic, and the responsible phase transition mechanism of FCC/BCC heterogeneous interfaces from the first principles. The results predicted the most energy favored structure to be {111}fcc/{110}bcc (K-S). The crystallographic transition occurs only within the near-interface Ni layers. The responsible mechanism is mainly due to interfacial commensuration strains, without involving the change of atom magnetic moments at the interface.
作者单位E-mail
宋先达 中南大学材料科学与工程学院 304198100@qq.com 
江勇 中南大学材料科学与工程学院 yjiang@csu.edu.cn 
曹富华 中南大学材料科学与工程学院 fuhuacao@csu.edu.cn 
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