First-principles study of the incorporation and diffusion of helium in   cubic zirconia

doi:10.1016/j.jnucmat.2011.06.025

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	First-principles study of the incorporation and diffusion of helium in cubic zirconia
	Zhang, Peng ; Lu, Yong ; He, Chao-Hui ; Zhang, Ping
刊名	journal of nuclear materials
	2011
关键词	YTTRIA-STABILIZED ZIRCONIA NEUTRON POWDER DIFFRACTION ELECTRONIC-STRUCTURE TETRAGONAL ZIRCONIA RELATIVE STABILITY OPTICAL-PROPERTIES CRYSTAL-STRUCTURE SINGLE-CRYSTALS HIGH-PRESSURE ZRO2
DOI	10.1016/j.jnucmat.2011.06.025
英文摘要	The incorporation and the diffusion of helium (He) with and without the intrinsic vacancy defects in the cubic ZrO(2) are investigated through the first-principles total-energy calculations, in which the projector-augmented-wave (PAW) method with the generalized gradient approximation (GGA) is adopted. Ab initio calculations are carried out to identify the dominant defects and understand their electronic properties as well. Both the intrinsic oxygen interstitials and the oxygen vacancies in the cubic ZrO(2) show the negative-U behavior. The incorporation energy of He impurity indicates that it is preferable to occupy the Zr vacancy at first, whereas the solution energy suggests that He would be accommodated in the interstitial site at the thermodynamic equilibrium concentration. By calculating the He migration energies corresponding to both the interstitial diffusion and the vacancy assisted diffusion, we suggest that it is most likely to diffuse by hopping through a single vacancy. Remarkably, our calculated vacancy-assisted diffusion energy barrier of He is consistent well with the experimental measurement. (C) 2011 Elsevier B.V. All rights reserved.; Materials Science, Multidisciplinary; Nuclear Science & Technology; Mining & Mineral Processing; SCI(E); EI; 0; ARTICLE; 1-3; 143-151; 418
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/237772]
专题	工学院
推荐引用方式 GB/T 7714	Zhang, Peng,Lu, Yong,He, Chao-Hui,et al. First-principles study of the incorporation and diffusion of helium in cubic zirconia[J]. journal of nuclear materials,2011.
APA	Zhang, Peng,Lu, Yong,He, Chao-Hui,&Zhang, Ping.(2011).First-principles study of the incorporation and diffusion of helium in cubic zirconia.journal of nuclear materials.
MLA	Zhang, Peng,et al."First-principles study of the incorporation and diffusion of helium in cubic zirconia".journal of nuclear materials (2011).