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

Article

Xu, Yanan, Wang, Mingchao, Hu, Ning, 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. https://doi.org/10.1039/c5ra27268h
Article Title

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

ERA Journal ID201472
Article CategoryArticle
AuthorsXu, Yanan (Author), Wang, Mingchao (Author), Hu, Ning (Author), Bell, John (Author) and Yan, Cheng (Author)
Journal TitleRSC Advances: an international journal to further the chemical sciences
Journal Citation6 (33), pp. 28121-28129
Number of Pages9
Year2016
PublisherThe Royal Society of Chemistry
Place of PublicationUnited Kingdom
ISSN2046-2069
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.

Keywordsmolecular-dynamics simulation; elastic properties; fracture strength; electron; anatase; stress; arrays; cell
ANZSRC Field of Research 2020401807. Nanomaterials
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File reproduced in accordance with the copyright policy of the publisher/author.

Byline AffiliationsQueensland University of Technology
Chongqing University, China
Institution of OriginUniversity of Southern Queensland
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Two-dimensional boron hydride sheets: High stability, massless dirac fermions, and excellent mechanical properties
Jiao, Yalong, Ma, Fengxian, Bell, John, Bilic, Ante and Du, Aijun. 2016. "Two-dimensional boron hydride sheets: High stability, massless dirac fermions, and excellent mechanical properties." Angewandte Chemie. 55 (35), pp. 10292-10295. https://doi.org/10.1002/anie.201604369
Phthalimide and naphthalimide: Effect of end-capping groups on molecular properties and photovoltaic performance of 9-fluorenone based acceptors for organic solar cells
Do, Thu-Trang, Subbiah, Jegadesan, Manzhos, Sergei, Jones, David J, Bell, John M and Sonar, Prashant. 2018. "Phthalimide and naphthalimide: Effect of end-capping groups on molecular properties and photovoltaic performance of 9-fluorenone based acceptors for organic solar cells." Organic Electronics. 62, pp. 12-20. https://doi.org/10.1016/j.orgel.2018.06.040
Molecular engineering strategy for high efficiency fullerene-free organic solar cells using conjugated 1,8-naphthalimide and fluorenone building blocks
Do, Thu Trang, Pham, Hong Duc, Manzhos, Sergei, Bell, John M and Sonar, Prashant. 2017. "Molecular engineering strategy for high efficiency fullerene-free organic solar cells using conjugated 1,8-naphthalimide and fluorenone building blocks." ACS Applied Materials and Interfaces. 9 (20), pp. 16967-16976. https://doi.org/10.1021/acsami.6b16395
Vinylene and benzo[c] [1,2,5]thiadiazole: Effect of the pi-spacer unit on the properties of bis(2-oxoindolin-3-ylidene)-benzodifuran-dione containing polymers for n-channel organic field-effect transistors
Do, Thu Trang, Patil, Basanagouda B, Singh, Samarendra P, Yambem, Soniya D, Feron, Krishna, Ostrikov, Kostya (Ken), Bell, John M and Sonar, Prashant. 2018. "Vinylene and benzo[c] [1,2,5]thiadiazole: Effect of the pi-spacer unit on the properties of bis(2-oxoindolin-3-ylidene)-benzodifuran-dione containing polymers for n-channel organic field-effect transistors." RSC Advances: an international journal to further the chemical sciences. 8 (68), pp. 38919-38928. https://doi.org/10.1039/c8ra08890j
Indenofluorene-based-copolymers: Influence of electron-deficient benzothiadiazole (BT) and benzooxadiazole (BO) moieties on light emitting devices
Do, Thu-Trang, Matsuki, Keiichiro, Sakanoue, Tomo, Wong, Fu-Lung, Manzhos, Sergei, Lee, Chun-Sing, Bell, John, Takenobu, Taishi and Sonar, Prashant. 2019. "Indenofluorene-based-copolymers: Influence of electron-deficient benzothiadiazole (BT) and benzooxadiazole (BO) moieties on light emitting devices." Organic Electronics. 70, pp. 14-24. https://doi.org/10.1016/j.orgel.2019.03.050
Microstructure and mechanical properties of titanium/steel bimetallic joints
Chu, Qiaoling, Bai, Ruixiang, Zhang, Min, Li, Jihong, Lei, Zhenkun, Hu, Ning, Bell, John M and Yan, Cheng. 2017. "Microstructure and mechanical properties of titanium/steel bimetallic joints." Materials Characterization. 132, pp. 330-337. https://doi.org/10.1016/j.matchar.2017.08.025
Correction: Naphthalene flanked diketopyrrolopyrrole based organic semiconductors for high performance organic field effect transistors (New Journal of Chemistry (2018) 42 (12374–12385) DOI: 10.1039/C8NJ01453A)
Liu, Qian, Sun, Huabin, Blaikie, Chula, Caporale, Chiara, Manzhos, Sergei, Feron, Krishna, MacLeod, Jennifer M., Massi, Massimiliano, Bottle, Steven E., Bell, John, Noh, Yong-Young and Sonar, Prashant. 2018. "Correction: Naphthalene flanked diketopyrrolopyrrole based organic semiconductors for high performance organic field effect transistors (New Journal of Chemistry (2018) 42 (12374–12385) DOI: 10.1039/C8NJ01453A)." New Journal of Chemistry: a journal for new directions in chemistry. 42 (19), p. 16384. https://doi.org/10.1039/C8NJ90083C
Benefit assessment of battery plus solar for customers and the grid
Boulaire, Fanny, Narimani, Afsaneh, Bell, John, Drogemuller, Robin, Vine, Desley, Buys, Laurie and Walker, Geoffrey. 2019. "Benefit assessment of battery plus solar for customers and the grid." Energy Strategy Reviews. 26. https://doi.org/10.1016/j.esr.2019.100372
Atypical defect motions in brittle layered sodium titanate nanowires
Bo, Arixin, Chen, Kai, Pickering, Edmund, Zhan, Haifei, Bell, John, Du, Aijun, Zhang, Yongqiang, Wang, Xiaoguang, Zhu, Huaiyong, Shan, Zhiwei and Gu, Yuantong. 2018. "Atypical defect motions in brittle layered sodium titanate nanowires." Journal of Physical Chemistry Letters. 9 (20), pp. 6052-6059. https://doi.org/10.1021/acs.jpclett.8b02349
Building energy optimisation under uncertainty using ACOMV algorithm
Bamdad, Keivan, Cholette, Michael E, Guan, Lisa and Bell, John. 2018. "Building energy optimisation under uncertainty using ACOMV algorithm." Energy and Buildings. 167, pp. 322-333. https://doi.org/10.1016/j.enbuild.2018.02.053
Ant colony algorithm for building energy optimisation problems and comparison with benchmark algorithms
Bamdad, Keivan, Cholette, Michael E, Guan, Lisa and Bell, John. 2017. "Ant colony algorithm for building energy optimisation problems and comparison with benchmark algorithms." Energy and Buildings. 154, pp. 404-414. https://doi.org/10.1016/j.enbuild.2017.08.071
Low hysteresis perovskite solar cells using an electron-beam evaporated WO3-x thin film as the electron transport layer
Ali, Fawad, Pham, Ngoc Duy, Fan, Lijuan, Tiong, Vincent, Ostrikov, Ken, Bell, John M., Wang, Hongxia and Tesfamichael, Tuquabo. 2019. "Low hysteresis perovskite solar cells using an electron-beam evaporated WO3-x thin film as the electron transport layer." ACS Applied Energy Materials. 2 (8), pp. 5456-5464. https://doi.org/10.1021/acsaem.9b00547
Tuning the amount of oxygen vacancies in sputter-deposited SnOx films for enhancing the performance of perovskite solar cells
Ali, Fawad, Pham, Ngoc Duy, Bradford, H. Jonathan, Khoshsirat, Nima, Ostrikov, Ken, Bell, John M, Wang, Hongxia and Tesfamichael, Tuquabo. 2018. "Tuning the amount of oxygen vacancies in sputter-deposited SnOx films for enhancing the performance of perovskite solar cells." ChemSusChem: chemistry and sustainability, energy and materials. 11 (18), pp. 3096-3103. https://doi.org/10.1002/cssc.201801541
Stretchable respiration sensors: Advanced designs and multifunctional platforms for wearable physiological monitoring
Dinh, Toan, Nguyen, Thanh, Phan, Hoang-Phuong, Nguyen, Nam-Trung, Dao, Dzung Viet and Bell, John. 2020. "Stretchable respiration sensors: Advanced designs and multifunctional platforms for wearable physiological monitoring." Biosensors and Bioelectronics. 166. https://doi.org/10.1016/j.bios.2020.112460
Remote actuation of light activated shape memory polymers via D-shaped optical fibres
Herath, Madhubhashitha, Epaarachchi, Jayantha, Islam, Mainul, Zhang, Fenghua, Leng, Jinsong, Fang, Liang, Yan, Cheng, Peng, Gang Ding and Schade, Wolfgang. 2020. "Remote actuation of light activated shape memory polymers via D-shaped optical fibres." Smart Materials and Structures. 29 (4), pp. 1-8. https://doi.org/10.1088/1361-665X/ab72ea
Effects of selectively triggered photothermal particles on shape memory polymer composites: an investigation on structural performance, thermomechanical characteristics and photothermal behaviour
Herath, Madhubhashitha, Epaarachchi, Jayantha, Islam, Mainul, Yan, Cheng, Zhang, Fenghua and Leng, Jinsong. 2019. "Effects of selectively triggered photothermal particles on shape memory polymer composites: an investigation on structural performance, thermomechanical characteristics and photothermal behaviour." Journal of Intelligent Material Systems and Structures. 30 (20), pp. 3124-3135. https://doi.org/10.1177/1045389X19879998
Metal-free graphene/boron nitride heterointerface for CO2 reduction: Surface curvature controls catalytic activity and selectivity
Mao, Xin, Wijethunge, Dimuthu, Zhang, Lei, Wang, Sufan, Yan, Cheng, Zhu, Zhonghua and Du, Aijun. 2020. "Metal-free graphene/boron nitride heterointerface for CO2 reduction: Surface curvature controls catalytic activity and selectivity." Ecomat. 2 (1). https://doi.org/10.1002/eom2.12013
Computational screening of MN 4 (M= Ti–Cu) based metal organic frameworks for CO 2 reduction using the d-band centre as a descriptor
Mao, Mao, Tang, Cheng, He, Tianwei, Wijethunge, Dimuthu, Yan, Cheng, Zhu, Zhonghua and Du, Aijun. 2020. "Computational screening of MN 4 (M= Ti–Cu) based metal organic frameworks for CO 2 reduction using the d-band centre as a descriptor." Nanoscale. 12 (10), pp. 6188-6194. https://doi.org/10.1039/C9NR09529B
Antiviral and Antibacterial Nanostructured Surfaces with Excellent Mechanical Properties for Hospital Applications
Hasan, Jafar, Xu, Yanan, Yarlagadda, Tejasri, Schuetz, Michael, Spann, Kirsten and Yarlagadda, Prasad KDV. 2020. "Antiviral and Antibacterial Nanostructured Surfaces with Excellent Mechanical Properties for Hospital Applications ." ACS Biomaterials Science and Engineering. 6 (6), pp. 3608-3618. https://doi.org/10.1021/acsbiomaterials.0c00348
Investigation of failure mechanisms of nacre at macro and nano scales
Jingyu, L., Xu, Y., Hong, Y., Liu, Y., Yarlagadda, P. and Yan, C.. 2020. "Investigation of failure mechanisms of nacre at macro and nano scales ." Journal of The Mechanical Behavior of Biomedical Materials. 112, pp. 1-7. https://doi.org/10.1016/j.jmbbm.2020.104018
Multi-biofunctional properties of three species of cicada wings and biomimetic fabrication of nanopatterned titanium pillars
Shahali, Hesam, Hasan, Jafar, Mathew, Asha, Wang, Hongxia, Yan, Cheng, Tesfamichael, Tuquabo, Yarlagadda, Prasad K. D. V. and Murray, P.. 2019. "Multi-biofunctional properties of three species of cicada wings and biomimetic fabrication of nanopatterned titanium pillars." Journal of Materials Chemistry B. 7 (8), pp. 1300-1310. https://doi.org/10.1039/c8tb03295e
Bacteria Death and Osteoblast Metabolic Activity Correlated to Hydrothermally Synthesised TiO2 Surface Properties
Jaggessar, Alka, Mathew, Asha, Tesfamichael, Tuquabo, Wang, Hongxia, Yan, Cheng and Yarlagadda, Prasad KDV. 2019. "Bacteria Death and Osteoblast Metabolic Activity Correlated to Hydrothermally Synthesised TiO2 Surface Properties ." Molecules. 24 (7). https://doi.org/10.3390/molecules24071201
Evaluation of Particle Beam Lithography for Fabrication of Metallic Nano-structures
Shahali, Hesam, Hasan, Jafar, Wang, Hongxia, Tesfamichael, Tuquabo, Yan, Cheng and Yarlagadda, Prasad K.D.V.. 2019. "Evaluation of Particle Beam Lithography for Fabrication of Metallic Nano-structures ." 14th Global Congress on Manufacturing and Management (GCMM 2018). Brisbane, Australia 05 - 07 Dec 2018 Netherlands. Elsevier. https://doi.org/10.1016/j.promfg.2019.02.038
Experimental and numerical investigation of the toughening mechanisms in bioinspired composites prepared by freeze casting
Liu, Jingyu, Bai, Ruixiang, Lei, Zhenkun, Xu, Chun, Ye, Qingsong, Martens, Wayde, Yarlagadda, Prasad KDV and Yan, Cheng. 2019. "Experimental and numerical investigation of the toughening mechanisms in bioinspired composites prepared by freeze casting ." Composites Science and Technology. 182. https://doi.org/10.1016/j.compscitech.2019.107768
Investigation of mechanical properties and morphology of hydrothermally manufactured titanium dioxide nanostructured surfaces
Jaggessar, Alka, Tesfamichael, Tuquabo, Wang, Hongxia, Yan, Cheng and Yarlagadda, Prasad K.D.V.. 2019. "Investigation of mechanical properties and morphology of hydrothermally manufactured titanium dioxide nanostructured surfaces ." 14th Global Congress on Manufacturing and Management (GCMM 2018). Brisbane, Australia 05 - 07 Dec 2018 Netherlands. Elsevier. https://doi.org/10.1016/j.promfg.2019.02.052
Mechanical, bactericidal and osteogenic behaviours of hydrothermally synthesised TiO2 nanowire arrays
Jaggessar, Alka, Mathew, Asha, Wang, Hongxia, Tesfamichael, Tuquabo, Yan, Cheng and Yarlagadda, Prasad KDV. 2018. "Mechanical, bactericidal and osteogenic behaviours of hydrothermally synthesised TiO2 nanowire arrays ." Journal of The Mechanical Behavior of Biomedical Materials. 80, pp. 311-319. https://doi.org/10.1016/j.jmbbm.2018.02.011
Lithium concentration dependent structure and mechanics of amorphous silicon
Sitinamaluwa, H. S., Wang, M. C., Will, G, Senadeera, W., Zhang, S. and Yan, C.. 2016. "Lithium concentration dependent structure and mechanics of amorphous silicon." Journal of Applied Physics. 119 (24). https://doi.org/10.1063/1.4954683
Numerical investigation on structural evolution and mechanical behaviour of amorphous silicon Li ion battery anodes
Sitinamaluwa, Hansinee, Wang, Mingchao, Will, Geoffrey, Senadeera, Wijitha, Ling, Ming, Zhang, Shanqing and Yan, Cheng. 2015. "Numerical investigation on structural evolution and mechanical behaviour of amorphous silicon Li ion battery anodes." 9th International Mesostructured Materials Symposium (IMMS-9). Brisbane, Australia 17 - 20 Aug 2015 Brisbane, Australia.
Structural transformations and mechanics of amorphous silicon anodes during initial lithian-delithiation cycle
Sitinamaluwa, Hansinee, Wang, Mingchao, Will, Geoffrey, Senadeera, Wijitha, Zhang, Shanqing and Yan, Cheng. 2016. "Structural transformations and mechanics of amorphous silicon anodes during initial lithian-delithiation cycle." Energy Future Conference 2016. Sydney, Australia 04 - 06 Jul 2016 Brisbane, Australia.
Carbon-based silicon nanohybrid anode materials for rechargeable lithium ion batteries
Sitinamaluwa, Hansinee, Zhang, Shanqing, Senadeera, Wijitha, Will, Geoffrey and Yan, Cheng. 2016. "Carbon-based silicon nanohybrid anode materials for rechargeable lithium ion batteries." Materials Technology: Advanced Performance Materials. 31 (14), pp. 872-883. https://doi.org/10.1080/10667857.2015.1104824
Estimating life cycle cost for a product family design: The challenges
Suteja, T. J., Karim, A., Yarlagadda, P. K. D. V. and Yan, C.. 2017. "Estimating life cycle cost for a product family design: The challenges." 1st International Conference on Informatics, Technology and Engineering (INCITE 2017). Indonesia 24 - 25 Aug 2017 United Kingdom. https://doi.org/10.1088/1757-899X/273/1/012026
Investigation on Temperature-Dependent Electrical Conductivity of Carbon Nanotube/Epoxy Composites for Sustainable Energy Applications
Njuguna, Michael K., Galpaya, Dilini, Yan, Cheng, Colwell, Colwell, Will, Geoffrey, Hu, Ning, Yarlagadda, Prasad and Bell, John M.. 2015. "Investigation on Temperature-Dependent Electrical Conductivity of Carbon Nanotube/Epoxy Composites for Sustainable Energy Applications." Journal of Nanoscience and Nanotechnology. 15 (9), pp. 6957-6964. https://doi.org/10.1166/jnn.2015.10514
Tensile properties of Si nanowires with faulted stacking layers
Zhan, Haifei, Gu, Yuantong, Yan, Cheng and Yarlagadda, Prasad K. D. V.. 2014. "Tensile properties of Si nanowires with faulted stacking layers." Science of Advanced Materials. 6 (7), pp. 1489-1492. https://doi.org/10.1166/sam.2014.1800
An Activity and Resource Advisory System for Manufacturing Process Chains Selection at the Early Stage of Product Development
The, Jaya Suteja, Yarlagadda, Prasad K. D. V., Karim, Azharul and Yan, Cheng. 2014. "An Activity and Resource Advisory System for Manufacturing Process Chains Selection at the Early Stage of Product Development." 3rd International Conference on Materials and Products Manufacturing Technology (ICMPMT 2013). China 25 - 26 Sep 2013 Scientific.Net. https://doi.org/10.4028/www.scientific.net/AMR.834-836.1927
Bending properties of Ag nanowires with pre-existing surface defects
Zhan, H. F., Gu, Y. T., Yan, C. and Yarlagadda, P. K. D. V.. 2014. "Bending properties of Ag nanowires with pre-existing surface defects." Computational Materials Science. 81, pp. 45-51. https://doi.org/10.1016/j.commatsci.2013.05.032
Ethanol sensitivity of thermally evaporated nanostructured WO3 thin films doped and implanted with Fe
Ahsan, M., Ahmad, M. Z., Tesfamichael, T., Bell, J. and Yarlagadda, Prasad K. D. V.. 2013. "Ethanol sensitivity of thermally evaporated nanostructured WO3 thin films doped and implanted with Fe." 2nd International Conference on Measurement, Instrumentation and Automation (ICMIA 2013). China 23 - 24 Apr 2013 Scientific.Net. https://doi.org/10.4028/www.scientific.net/AMM.333-335.1938