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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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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
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author Schusteritsch, Georg
Ishikawa, Ryo
Elmaslmane, Abdul Razak
Inoue, Kazutoshi
McKenna, Keith P.
Ikuhara, Yuichi
Pickard, Chris J.
author_facet Schusteritsch, Georg
Ishikawa, Ryo
Elmaslmane, Abdul Razak
Inoue, Kazutoshi
McKenna, Keith P.
Ikuhara, Yuichi
Pickard, Chris J.
author_sort Schusteritsch, Georg
collection PubMed
description [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.
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spelling pubmed-81551942021-05-28 Anataselike Grain Boundary Structure in Rutile Titanium Dioxide Schusteritsch, Georg Ishikawa, Ryo Elmaslmane, Abdul Razak Inoue, Kazutoshi McKenna, Keith P. Ikuhara, Yuichi Pickard, Chris J. Nano Lett [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. American Chemical Society 2021-03-31 2021-04-14 /pmc/articles/PMC8155194/ /pubmed/33788564 http://dx.doi.org/10.1021/acs.nanolett.0c04564 Text en © 2021 The Authors. Published by American Chemical Society Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Schusteritsch, Georg
Ishikawa, Ryo
Elmaslmane, Abdul Razak
Inoue, Kazutoshi
McKenna, Keith P.
Ikuhara, Yuichi
Pickard, Chris J.
Anataselike Grain Boundary Structure in Rutile Titanium Dioxide
title Anataselike Grain Boundary Structure in Rutile Titanium Dioxide
title_full Anataselike Grain Boundary Structure in Rutile Titanium Dioxide
title_fullStr Anataselike Grain Boundary Structure in Rutile Titanium Dioxide
title_full_unstemmed Anataselike Grain Boundary Structure in Rutile Titanium Dioxide
title_short Anataselike Grain Boundary Structure in Rutile Titanium Dioxide
title_sort anataselike grain boundary structure in rutile titanium dioxide
url 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
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