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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(英文),2019,48(5):1573~1578.[Xianda Song,Yong Jiang and Fuhua Cao.Heterointerface induced crystallographic transformation:interfacial strain mechanism[J].Rare Metal Materials and Engineering,2019,48(5):1573~1578.]
Heterointerface induced crystallographic transformation:interfacial strain mechanism
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Received:January 11, 2018  Revised:January 11, 2018
Key words: Fe/Ni  heterointerface  crystallographic transition  interfacial strain  first principles
Foundation item: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)
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Xianda Song,Yong Jiang and Fuhua Cao  
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      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.