基于第一性原理的α-Fe(001)/Mo<sub>2</sub>FeB<sub>2</sub>(001)界面性能的研究*

doi:10.11896/j.issn.1005-023X.2017.022.031

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Abstract The interface performance of α-Fe(001)/Mo2FeB2 (001) was studied based on the first-principles. Four different interface models of atom stacking were established, and the interface adhesive work, the binding energy and rupture work were calculated. The results show that the interface performance of Fe-terminated was most stable which was stacked by hollow position, the interface performance of Fe+B-terminated on the top was the worst stable. Both of the crack fractures were trended to occur at the substrate phase or the hard phase. Based on this, the electron structure was further analyzed, the charge density difference graph showed that in the interface system of Fe-terminated at the hollow position, the metallic bond was formed between the Fe atom at interface and among the Fe atoms, also the metallic bond was formed between Fe atom and Mo atom. On top of the interface system of Fe+B-terminated, the covalent bond was formed between Fe atom and B atom, the interface strength was lower than the one in the Fe-terminated interface system at hollow position. The partial density of state indicated the atoms at interfaces were rearranged, hybridization occurred, and the covalent bond was formed, which revealed the forming characteristic of the interface bond.

Key words： α-Fe(001)/Mo2FeB2 (001) interface first-principles adhesive work interface bonding energy electron structure

Published: 08 May 2018

CLC number:

TB333

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	Articles by authors
	YANG Junru
	WANG Minglan
	LIU Shu
	SUN Shaoshuai
	CHEN Xuecheng

Cite this article:

YANG Junru,WANG Minglan,LIU Shu, et al. A First-principles Study on Interface Performance of α-Fe(001)/Mo2FeB2 (001)[J]. Materials Reports, 2017, 31(22): 159-162.

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http://www.mater-rep.com/EN/10.11896/j.issn.1005-023X.2017.022.031 OR http://www.mater-rep.com/EN/Y2017/V31/I22/159

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