| 异质界面诱发晶构转变的界面应变机制 |
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| 引用本文： | 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 |
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| 作者姓名： | 宋先达 江勇 曹富华 |
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| 作者单位： | 中南大学;有色金属材料教育部重点实验室;粉末冶金国家重点实验室 |
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| 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) |
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| 摘 要： | 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。
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| 关 键 词： | Fe/Ni 异质界面 相变 界面应变 第一性原理 |
| 收稿时间： | 2018-01-11 |
| 修稿时间： | 2018-01-11 |
Heterointerface induced crystallographic transformation:interfacial strain mechanism |
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| 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 |
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| Authors: | Xianda Song Yong Jiang Fuhua Cao |
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| Affiliation: | School of Materials Science and Engineering,Central South University,Changsha,School of Materials Science and Engineering,Central South University,Changsha,School of Materials Science and Engineering,Central South University,Changsha |
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| Abstract: | 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. |
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| Keywords: | Fe/Ni heterointerface crystallographic transition interfacial strain first principles |
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