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Anataselike Grain Boundary Structure in Rutile Titanium Dioxide.

Accepted version
Peer-reviewed

Type

Article

Change log

Authors

Schusteritsch, Georg  ORCID logo  https://orcid.org/0000-0002-2853-8836
Elmaslmane, Abdul Razak  ORCID logo  https://orcid.org/0000-0003-3933-3323
Inoue, Kazutoshi 

Abstract

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) [11̅0] 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.

Description

Keywords

DFT, STEM, TiO2, grain boundary structure, structure prediction

Journal Title

Nano Lett

Conference Name

Journal ISSN

1530-6984
1530-6992

Volume Title

21

Publisher

American Chemical Society (ACS)

Rights

All rights reserved
Sponsorship
Royal Society (WM150023)
Engineering and Physical Sciences Research Council (EP/J010863/2)
Engineering and Physical Sciences Research Council (EP/P022596/1)
Tohoku University (Unknown)