Anataselike Grain Boundary Structure in Rutile Titanium Dioxide.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 33788564.
- Also identified by DOI 10.1021/acs.nanolett.0c04564 and PMC identifier 8155194.
- Licence recorded as CC BY.
- The licence permits redistribution, so the abstract is shown in full and the full text is available from the publisher.
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 <i>ab initio</i> random structure searching to determine the atomic structure of an experimentally fabricated Σ13 (221) [11̅0] grain boundary in rutile TiO<sub>2</sub>. 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<sub>2</sub> and showcase how the atomic structure of even complex internal interfaces can be accurately determined using a combined theoretical and experimental approach.