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

Xu, Yanan, Wang, Mingchao, Hu, Ning, Bell, John, & Yan, Cheng (2016) Atomistic investigation into the mechanical behaviour of crystalline and amorphous TiO2 nanotubes. RSC Advances, 6(33), pp. 28121-28219.

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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.

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ID Code: 94082
Item Type: Journal Article
Refereed: Yes
Keywords: nano materials, nanotubes, mechanical property, deformation, failure
DOI: 10.1039/c5ra27268h
ISSN: 2046-2069
Subjects: Australian and New Zealand Standard Research Classification > TECHNOLOGY (100000) > NANOTECHNOLOGY (100700) > Nanomaterials (100708)
Australian and New Zealand Standard Research Classification > TECHNOLOGY (100000) > NANOTECHNOLOGY (100700) > Nanoscale Characterisation (100712)
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Past > QUT Faculties & Divisions > Faculty of Science and Technology
Funding:
Facilities: Science and Engineering Centre
Copyright Owner: Copyright 2016 The Royal Society of Chemistry
Deposited On: 22 Mar 2016 22:45
Last Modified: 27 Mar 2016 04:18

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