Open AccessAnataselike Grain Boundary Structure in Rutile Titanium Dioxide
Author(s) -
Georg Schusteritsch,
Ryo Ishikawa,
Abdul Razak El-maslmane,
Kazutoshi Inoue,
Keith P. McKenna,
Yuichi Ikuhara,
Chris J. Pickard
Publication year - 2021
Publication title -
nano letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 4.853
H-Index - 488
eISSN - 1530-6992
pISSN - 1530-6984
DOI - 10.1021/acs.nanolett.0c04564
Subject(s) - grain boundary , rutile , anatase , materials science , nanoscopic scale , crystallite , chemical physics , atomic units , nanotechnology , chemistry , microstructure , metallurgy , physics , biochemistry , organic chemistry , photocatalysis , quantum mechanics , catalysis
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.