Theoretical prediction of ion conductivity in solid state HfO2

doi:10.1088/1674-1056/22/1/016601

Abstract A theoretical prediction of ion conductivity for solid state HfO₂ is carried out in analogy to ZrO₂ based on the density functional calculation. Geometric and electronic structures of pure bulks exhibit similarity for the two materials. Negative formation enthalpy and negative formation energy of vacancy are found for YSH (yttria-stabilized hafnia) and YSZ (yttria-stabilized zirconia), suggesting the stability of both materials. Low activation energies (below 0.7 eV) of diffusion are found in both materials, and YSH's is a little higher than that of YSZ. In addition, for both HfO₂ and ZrO₂, the supercells with native oxygen vacancies are also studied. The so-called defect states are observed in the supercells with neutral and +1 charge native vacancy but not in the +2 charge one. It can give an explanation to the relatively lower activation energies of yttria-doped oxides and +2 charge vacancy supercells. A brief discussion is presented to explain the different YSH ion conductivities in the experiment and obtained by us, and we attribute this to the different ion vibrations at different temperatures.

Keywords: ion conduction diffusion in solids ionic crystals density functional calculations

Received: 13 December 2011
Revised: 26 August 2012
Accepted manuscript online:

PACS:	66.10.Ed	(Ionic conduction)
	66.30.-h	(Diffusion in solids)
	66.30.hd	(Ionic crystals)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 10647008 and 50971099) and the Research Fund for the Doctoral Program of Higher Education, China (Grant No. 20096101110017).

Corresponding Authors: Jiang Zhen-Yi
E-mail: jiangzy@nwu.edu.cn

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Zhang Wei (张炜), Chen Wen-Zhou (陈文周), Sun Jiu-Yu (孙久雨), Jiang Zhen-Yi (姜振益) Theoretical prediction of ion conductivity in solid state HfO₂ 2013 Chin. Phys. B 22 016601

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Theoretical prediction of ion conductivity in solid state HfO₂