Atomistic investigation into the mechanical behaviour of crystalline and amorphous TiO2 nanotubes
Article
Article Title | Atomistic investigation into the mechanical behaviour of crystalline and amorphous TiO2 nanotubes |
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ERA Journal ID | 201472 |
Article Category | Article |
Authors | Xu, Yanan (Author), Wang, Mingchao (Author), Hu, Ning (Author), Bell, John (Author) and Yan, Cheng (Author) |
Journal Title | RSC Advances: an international journal to further the chemical sciences |
Journal Citation | 6 (33), pp. 28121-28129 |
Number of Pages | 9 |
Year | 2016 |
Publisher | The Royal Society of Chemistry |
Place of Publication | United Kingdom |
ISSN | 2046-2069 |
Digital Object Identifier (DOI) | https://doi.org/10.1039/c5ra27268h |
Web Address (URL) | https://pubs.rsc.org/en/content/articlepdf/2016/ra/c5ra27268h |
Abstract | Titanium dioxide (TiO2) nanotubes are appealing to research communities due to their excellent functional properties. However, there is still a lack of understanding of their mechanical properties. In this work, we conduct molecular dynamics (MD) simulations to investigate the mechanical behaviour of rutile and amorphous TiO2 nanotubes. The results indicate that the rutile TiO2 nanotube has a much higher Young's modulus (∼800 GPa) than the amorphous one (∼400 GPa). Under tensile loading, rutile nanotubes fail in the form of brittle fracture but significant ductility (up to 30%) has been observed in amorphous nanotubes. This is attributed to a unique 'repairing' mechanism via bond reconstruction at under-coordinated sites as well as bond conversion at over-coordinated sites. In addition, it is observed that the fracture strength of rutile nanotubes is strongly dependent on their free surfaces. These findings are considered to be useful for development of TiO2 nanostructures with improved mechanical properties. |
Keywords | molecular-dynamics simulation; elastic properties; fracture strength; electron; anatase; stress; arrays; cell |
ANZSRC Field of Research 2020 | 401807. Nanomaterials |
Public Notes | File reproduced in accordance with the copyright policy of the publisher/author. |
Byline Affiliations | Queensland University of Technology |
Chongqing University, China | |
Institution of Origin | University of Southern Queensland |
https://research.usq.edu.au/item/q5x4q/atomistic-investigation-into-the-mechanical-behaviour-of-crystalline-and-amorphous-tio2-nanotubes
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