Theoretical prediction of ion conductivity in solid state HfO2

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

Chin. Phys. B ›› 2013, Vol. 22 ›› Issue (1): 16601-016601.doi: 10.1088/1674-1056/22/1/016601

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Theoretical prediction of ion conductivity in solid state HfO₂

张炜^a, 陈文周^b, 孙久雨^b, 姜振益^b

a School of Science, Xi'an University of Posts and Telecommunications, Xi'an 710121, China;
b Institute of Modern Physics, Northwest University, Xi'an 710069, China

收稿日期:2011-12-13 修回日期:2012-08-26 出版日期:2012-12-01 发布日期:2012-12-01
基金资助:
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).

Theoretical prediction of ion conductivity in solid state HfO₂

Zhang Wei (张炜)^a, Chen Wen-Zhou (陈文周)^b, Sun Jiu-Yu (孙久雨)^b, Jiang Zhen-Yi (姜振益)^b

a School of Science, Xi'an University of Posts and Telecommunications, Xi'an 710121, China;
b Institute of Modern Physics, Northwest University, Xi'an 710069, China

Received:2011-12-13 Revised:2012-08-26 Online:2012-12-01 Published:2012-12-01
Contact: Jiang Zhen-Yi E-mail:jiangzy@nwu.edu.cn
Supported by:
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).

摘要/Abstract

摘要： 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.

关键词: ion conduction, diffusion in solids, ionic crystals, density functional calculations

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.

Key words: ion conduction, diffusion in solids, ionic crystals, density functional calculations

中图分类号: (Ionic conduction)

66.10.Ed

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

张炜, 陈文周, 孙久雨, 姜振益. Theoretical prediction of ion conductivity in solid state HfO₂[J]. Chin. Phys. B, 2013, 22(1): 16601-016601.

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[J]. Chin. Phys. B, 2013, 22(1): 16601-016601.

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Theoretical prediction of ion conductivity in solid state HfO₂

Theoretical prediction of ion conductivity in solid state HfO₂

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