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Anataselike Grain Boundary Structure in Rutile Titanium Dioxide

[Image: see text] 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 interfaci...

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Detalles Bibliográficos
Autores principales: Schusteritsch, Georg, Ishikawa, Ryo, Elmaslmane, Abdul Razak, Inoue, Kazutoshi, McKenna, Keith P., Ikuhara, Yuichi, Pickard, Chris J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8155194/
https://www.ncbi.nlm.nih.gov/pubmed/33788564
http://dx.doi.org/10.1021/acs.nanolett.0c04564
Descripción
Sumario:[Image: see text] 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 TiO(2). 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 TiO(2) and showcase how the atomic structure of even complex internal interfaces can be accurately determined using a combined theoretical and experimental approach.