Determination of the structure and properties of an edge dislocation in rutile TiO2

Emile Maras, Mitsuhiro Saito, Kazutoshi Inoue, Hannes Jónsson, Yuichi Ikuhara, Keith P. McKenna

研究成果: Article査読

18 被引用数 (Scopus)


A global optimization procedure is used to predict the structure and electronic properties of the b = c[001] edge dislocation in rutile TiO2. Over 1000 different atomic configurations have been generated using both semi-empirical and density functional theory estimates of the energy of the system to identify the most stable structure. Both stoichiometric and oxygen deficient dislocation core structures are predicted to be stable depending on the oxygen chemical potential. The latter is associated with Ti3+ species in the dislocation core. The dislocation is predicted to act as a trap for electrons but not for holes suggesting they are not strong recombination centers. The predicted structures and properties are found to be consistent with experimental results obtained using scanning transmission electron microscopy and electron energy loss spectroscopy on samples produced using the bicrystal approach.

ジャーナルActa Materialia
出版ステータスPublished - 2019 1月 15

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • セラミックおよび複合材料
  • ポリマーおよびプラスチック
  • 金属および合金


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