Ab initio calculations for the H-decorated neutral and charged oxygen vacancy in erbium oxide
作者: Wei MaoLiang ZhangMarkus WildeShohei OguraTakumi ChikadaKatsuyuki FukutaniHiroyuki MatsuzakiTakayuki Terai
作者单位: 1Institute of Engineering Innovation, School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo, 113-8656, Japan
2Faculty of Engineering and Information Science, University of Wollongong, Wollongong, NSW, 2522, Australia
3Vacuum and Surface Physics, Institute of Industrial Science, The University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo, 153-8505, Japan
4Department of Chemistry, Graduate School of Science, Shizuoka University, 836 Ohya Suruga-ku Shizuoka, 422-8529, Japan
5The Micro Analysis Laboratory, Tandem Accelerator, The University Museum, The University of Tokyo, 2-11-16 Yayoi, Bunkyo-ku, Tokyo, 113-0032, Japan
刊名: Fusion Engineering and Design, 2019, Vol.144 , pp.188-192
来源数据库: Elsevier Journal
DOI: 10.1016/j.fusengdes.2019.04.077
关键词: Tritium permeation barrierOxygen vacancyH-vacancy interactionDensity functional theory calculationGas environment
原始语种摘要: Abstract(#br)Point defects created by neutron/electron irradiation often determine the performance and the chemical stability and activity of oxide materials. Oxygen vacancies constitute a common point defect in metal oxides, such as erbium oxide (Er 2 O 3 ), one of the candidate materials for tritium permeation barriers in fusion blanket systems. However, a systematic study of the oxygen vacancy properties in Er 2 O 3 has been lacking. Here, the properties of isolated neutral and charged oxygen vacancies in Er 2 O 3 are investigated by means of supercell total-energy calculations using a first-principles method based on density–functional theory. Vacancy formation energies, hydrogen–vacancy interactions, and geometry rearrangements around these point defects are investigated in detail....
全文获取路径: Elsevier  (合作)
影响因子:0.842 (2012)

  • vacancy 空位
  • oxygen 
  • erbium 
  • decorated 具饰纹的
  • charged 带电荷的
  • oxide 氧化物
  • properties 道具
  • calculation 计算
  • permeation 渗透
  • neutral 中性的