Anataselike Grain Boundary Structure in Rutile Titanium Dioxide

Georg Schusteritsch, Ryo Ishikawa, Abdul Razak Elmaslmane, Kazutoshi Inoue, Keith P. McKenna, Yuichi Ikuhara, Chris J. Pickard

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)


The formation of nanoscale phases at grain boundaries in polycrystalline materials has attracted much attention, since it offers a route toward targeted and controlled design of interface properties. However, understanding structure-property relationships at these complex interfacial defects is hampered by the great challenge of accurately determining their atomic structure. Here, we combine advanced electron microscopy together with ab initio random structure searching to determine the atomic structure of an experimentally fabricated ς13 (221) [11¯ 0] grain boundary in rutile TiO2. Through careful analysis of the atomic structure and complementary electron energy-loss spectroscopy analysis we identify the existence of a unique nanoscale phase at the grain boundary with striking similarities to the bulk anatase crystal structure. Our results show a path to embed nanoscale anatase into rutile TiO2 and showcase how the atomic structure of even complex internal interfaces can be accurately determined using a combined theoretical and experimental approach.

Original languageEnglish
Pages (from-to)2745-2751
Number of pages7
JournalNano Letters
Issue number7
Publication statusPublished - 2021 Apr 14


  • DFT
  • grain boundary structure
  • STEM
  • structure prediction
  • TiO


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