Lattice-strain effect on oxygen vacancy formation in gadolinium-doped ceria

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• 作者：Kiyong Ahn (1)
  Yong-Chae Chung (2)
  Kyung Joong Yoon (1)
  Ji-Won Son (1)
  Byung-Kook Kim (1)
  Hae-Weon Lee (1)
  Jong-Ho Lee (1)
  
• 关键词：Strain ; GDC ; Ionic conductivity ; Vacancy ; Density functional theory
• 刊名：Journal of Electroceramics
• 出版年：2014
• 出版时间：February 2014
• 年：2014
• 卷：32
• 期：1
• 页码：72-77
• 全文大小：494 KB
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• 作者单位：Kiyong Ahn (1)
  Yong-Chae Chung (2)
  Kyung Joong Yoon (1)
  Ji-Won Son (1)
  Byung-Kook Kim (1)
  Hae-Weon Lee (1)
  Jong-Ho Lee (1)
  
  1. High-Temperature Energy Materials Research Center, Korea Institute of Science and Technology, Seoul, 136-791, Republic of Korea
  2. Department of Materials Science and Engineering, Hanyang University, Seoul, 133-791, Republic of Korea
  
• ISSN：1573-8663

文摘

By first-principles calculations using the projector-augmented-wave (PAW) method, the oxygen vacancy formation energy of gadolinium-doped ceria (GDC) is calculated as a function of lattice strain comprising the range from compressive (?.5?%) to dilative (1.5?%) strain. Employing the generalized gradient approximation (GGA) for the exchange correlation potential and including the strong on-site Coulombic repulsion U, the calculations are performed within the (GGA)--em class="a-plus-plus">U formalism. For simplicity of interpretation, all calculations are carried out based on the assumption that structural relaxation in GDC occurred under isotropic strain states. According to the calculation of the energetics of vacancy formation, the formation energy shows the lowest value at dilative strain conditions, where the lattice structure is in the loosest state. Furthermore, the generated oxygen vacancy has a preferred migration path that is mainly controlled by the neighboring cation configuration.