Atomistic investigation into the mechanical behaviour of crystalline and amorphous TiO2 nanotubes

Xu, Yanan and Wang, Mingchao and Hu, Ning and Bell, John and Yan, Cheng (2016) Atomistic investigation into the mechanical behaviour of crystalline and amorphous TiO2 nanotubes. RSC Advances: an international journal to further the chemical sciences, 6 (33). pp. 28121-28129.

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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.

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Item Type: Article (Commonwealth Reporting Category C)
Refereed: Yes
Item Status: Live Archive
Additional Information: File reproduced in accordance with the copyright policy of the publisher/author.
Faculty/School / Institute/Centre: No Faculty
Faculty/School / Institute/Centre: No Faculty
Date Deposited: 22 Sep 2020 05:42
Last Modified: 30 Sep 2020 01:31
Uncontrolled Keywords: molecular-dynamics simulation; elastic properties; fracture strength; electron; anatase; stress; arrays; cell
Fields of Research (2008): 10 Technology > 1007 Nanotechnology > 100708 Nanomaterials
Fields of Research (2020): 40 ENGINEERING > 4018 Nanotechnology > 401807 Nanomaterials
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