高氮奥氏体不锈钢中N与Cr、Mn、Mo键合性质研究<sup>*</sup>

doi:10.11896/j.issn.1005-023X.2017.018.029

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Abstract The bonding characteristics of N with Cr, Mn, Mo in the high nitrogen austenitic stainless steels were studied by the first principles based on density functional theory. The electronic structures of Fe-N-Cr,Fe-N-Mn and Fe-N-Mo unit cell were calculated. The bonding characteristics of N with Cr, Mn, Mo in the high nitrogen austenitic stainless steels were analyzed by calculation of the electronic structure parameters, such as energy, charge density, overlap population and density of states. The results showed that the structure was more stable when the vertex positions of the Fe atom in the unit cell structure was replaced by the Cr, Mn, Mo atoms. There existed electrovalent bonds between N atom and Cr, Mn, Mo atoms, and bond orbitals were mainly composed of 3d orbital of Cr, Mn, Mo atoms. There was a mutual exclusion effect among Fe, N and Cr, Mn, Mo atoms, which led to the formation of an anti-bonding.

Key words： high nitrogen austenitic stainless steel first principles bond characteristic

Published: 25 September 2017 Online: 2018-05-08

CLC number:

TG144

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	Articles by authors
	ZHANG Xuyun
	ZHENG Bingjie
	GUO Bin
	WU Zhuang
	WANG Wenquan
	WANG Yong

Cite this article:

ZHANG Xuyun,ZHENG Bingjie,GUO Bin, et al. Theoretical Study on Bonding Characteristics of Cr, Mn, Mo and N in High Nitrogen Austenitic Stainless Steel[J]. Materials Reports, 2017, 31(18): 146-149.

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https://www.mater-rep.com/EN/10.11896/j.issn.1005-023X.2017.018.029 OR https://www.mater-rep.com/EN/Y2017/V31/I18/146

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