Ge、Si元素对ZrO<sub>2</sub>和Zr(Fe,Cr)<sub>2</sub>能量与电子结构的影响*

doi:10.11896/j.issn.1005-023X.2017.022.029

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Abstract Effects of Ge, Si addition on energy and electronic structure of ZrO₂ and Zr(Fe,Cr)₂ related to the corrosion of zirconium alloy were studied by First-principles calculations based on the density functional theory. The calculated heats of formation and cohesive energies show that ZrO₂ tetragonal phase is not stable, cubic phase is easily formed and has the highest structural stability, thus the change occurs from tetragonal phase to cubic phase for crystal structure of oxidation, which affects the corrosion resistance of zirconium alloy. Ge, Si can reduce the forming ability and structural stability of ZrO₂ cubic phase, Si can easily replace Cr atoms of Zr(Fe, Cr)2 systems, thus Fe/Cr atomic ratio of the second phase in zirconium alloy is improved. The calculations of the density of states (DOS) and Mulliken electronic populations show that hybrid resonant phenomenon and more ionic bonds are both seen between Zr and O of ZrO₂, and the reason of reduced structural stability of ZrO₂ cubic phase attributes to the weakened ionic bonds between Zr and O with the addition of Ge, Si. It is considered as ZrO₂ and Zr(Fe,Cr)₂ phase for affecting the corrosion resistance of zirconium alloy. In the case of adding Si, Si contained second phase Zr(Fe,Cr)₂ is harmful to corrosion resistance of zirconium alloy, if the change of ZrO₂ crystal structure is dominated, the corrosion resistance of zirconium alloy will be improved. As far as Ge is concerned, it is difficult for the formation of Ge contained second phase Zr(Fe,Cr)₂, thus the influence of second phase on corrosion resistance of zirconium alloy is less than that of adding Si. If the change tendency from tetragonal phase to cubic phase has slowed down, the corrosion resistance of zirconium alloy will be improved.

Key words： zirconium alloy structural stability forming ability electronic structure first-principles calculations

Published: Online: 2018-05-08

CLC number:	TG146.4
	TL341

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	Articles by authors
	ZHOU Dianwu
	HE Rong
	LIU Jinshui
	PENG Ping

Cite this article:

ZHOU Dianwu,HE Rong,LIU Jinshui, et al. Effects of Ge, Si Addition on Energy and Electronic Structure of ZrO₂ and Zr(Fe,Cr)₂[J]. Materials Reports, 2017, 31(22): 146-152.

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https://www.mater-rep.com/EN/10.11896/j.issn.1005-023X.2017.022.029 OR https://www.mater-rep.com/EN/Y2017/V31/I22/146

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