Modeling the Bending Behavior of Single-Walled Cubic Zirconia Nanotubes

Abstract:

The bending behavior of single-walled cubic zirconia nanotubes (CZNTs) is studied in this paper based on a three-dimensional finite element analysis with molecular bonds modeled as structural beam elements and positioned at the joints of beams as substitute of atoms. In order to simulate the bending effect of CZNTs, the free-end is exposed to varying transverse displacements and the maximum force along the cross section at the fixed end is recorded to estimate the bending elastic modulus. The result obtained indicates that the bending elastic modulus of CZNTs depends on chirality and magnitude of applied transverse displacement. The simulated bending modulus of CZNTs fluctuates with the optimum value obtained from the zigzag configuration when 0.5 – 1.0 nm transverse displacement was applied. The results follows similar trend with what was obtained in other studies for carbon nanotubes but at comparatively lesser magnitude.

• Periodical: Journal of Nano Research (Volume 38)
• Pages: 88-95
• DOI: https://doi.org/10.4028/www.scientific.net/JNanoR.38.88
• Online since: January 2016
• Authors: Ibrahim Dauda Muhammad, Mokhtar Awang
• Keywords: Bending Modulus, Bending Rigidity, Finite Element Analysis, Zirconia Nanotube

References

[1] C.N.R. Rao, B.C. Satishkumar, and A. Govindaraj, Zirconia Nanotubes. Chem. Commun. 16 (1997) 1581-1582.

DOI: 10.1039/a701354j

[2] G. Cao, Synthesis, Properties and Applications. Imperial college press, London (2004).

[3] G. Garnweitner, Zirconia Nanomaterials: Synthesis and Biomedical Application. Nanotechnologies for the Life Sciences (2009).

DOI: 10.1002/9783527610419.ntls0144

[4] M. Yada, and Y. Inoue, Synthesis and applications of zirconia and ruthenium oxide nanotubes. Inorganic and Metallic Nanotubular Materials (2010) 117-133.

DOI: 10.1007/978-3-642-03622-4_9

[5] C. Bae, H. Yoo, S. Kim, K. Lee, J. Kim, M. Sung, and H. Shin, Template-Directed Synthesis of Oxide Nanotubes: Fabrication, Characterization, and Applications, Chem. Mats., 20 (3), (2008) 756-767.

DOI: 10.1021/cm702138c

[6] L. Guo, J. Zhao, X. Wang, X. Xu, H. Liu and Y. Li, Structure and Bioactivity of Zirconia nanotube Arrays Fabricated by Anodization. International Journal of Applied Ceramic Technology 6(5) (2009) 636-641.

DOI: 10.1111/j.1744-7402.2008.02305.x

[7] R.A. Lucky, and P.A. Charpentier, N-doped ZrO2/TiO2 bimetallic materials synthesized in supercritical CO2: Morphology and Photocatalytic Activity. Applied Catalysis B: Environmental, 96(3) (2010) 516-523.

DOI: 10.1016/j.apcatb.2010.03.013

[8] C. Yan, J. Liu, F. Liu, J. Wu, K. Gao and D. Xue, Tube Formation in Nanoscale Materials. Nanoscale Research Letters 3 (2008) 473-480.

DOI: 10.1007/s11671-008-9193-6

[9] Z. Lockman, S. Ismail, G. Kawamura, and A. Matsuda, Formation of Zirconia and Titania Nanotubes in Fluorine Contained Glycerol Electrochemical Bath. Defect and Diffusion Forum 76 (2011) 312-315.

DOI: 10.4028/www.scientific.net/ddf.312-315.76

[10] L. Li, D. Yan, J. Lei, J. He, S. Wu, and F. Pan, Fast Fabrication of Highly Regular and Ordered ZrO2 Nano- tubes. Materials Letters 65 (2011) 1434-1437.

DOI: 10.1016/j.matlet.2011.02.025

[11] F. Davar, A. Hassankhani, and M.R. Loghman-Estarki, Controllable Synthesis of Metastable Tetragonal Zirconia Nanocrystals using Citric Acid Assisted Sol–Gel Method. Ceramics International, 39(3) (2013) 2933-2941.

DOI: 10.1016/j.ceramint.2012.09.067

[12] E. Mohammadpour, and M. Awang, App. Phy. A, 106(3) (2012) 581-588.

[13] C.W. Fan, J.H. Huang, C.B. Hwu and Y.Y. Liu Mechanical Properties of Single-Walled Carbon Nanotubes- A Finite Element Approach. Advanced Materials Research, vol. 33 no. 37 (2008) 937-942.

DOI: 10.4028/www.scientific.net/amr.33-37.937

[14] T. Lorenz, D. Teich, J.O. Joswig and G. Seifert, Theoretical Study of the Mechanical Behavior of Individual TiS2 and MoS2 Nanotubes, Journal of Physical Chemistry C, vol. 116, no. 21 (2012) 11714-11721.

DOI: 10.1021/jp300709w

[15] L. Guimaraes, A.N. Enyashin, G. Seifert, and H.A. Duarte, Structural, Electronic, and Mechanical Properties of Single-Walled Halloysite Nanotube Models. The Journal of Physical Chemistry C, 26 (2010) 11358-11363.

DOI: 10.1021/jp100902e

[16] A.V. Bandura, and R.A. Evarestov, Ab initio structure modeling of ZrO2 Nanosheets and Single-Wall Nanotubes. Computational Materials Science, 65, (2012) 395-405.

DOI: 10.1016/j.commatsci.2012.08.001

[17] I.D. Muhammad, M. Awang, O. Mamat, and K.Z.K. Shaari, Estimating Young's Modulus of Single-Walled Zirconia Nanotubes Using Nonlinear Finite Element Modeling. Journal of Nanomaterials, (2015).

DOI: 10.1155/2015/157423

[18] X. Guo, and T. Zhang, A Study on the Bending Stiffness of Single-Walled Carbon Nanotubes and Related Issues. Journal of the Mechanics and Physics of Solids, 58(3), (2010) 428-443.

DOI: 10.1016/j.jmps.2009.11.001

[19] M.M.J. Treacy, T.W. Ebbesen, and J.M. Gibson, Exceptionally high Young's modulus observed for individual nanotubes. Nature 381 (1996) 678–680.

DOI: 10.1038/381678a0

[20] E.W. Wong, P.E. Sheehan, C.M. Lieber, Nano Beam Mechanics: Elasticity, Strength, and Toughness of Nanorods and Nanotubes. Science 277 (5334), (1997) 1971–(1975).

DOI: 10.1126/science.277.5334.1971

[21] A. Krishnan, E. Dujardin, T.W. Ebbesen, P.N. Yianilos and M.M. J Treacy, Young's Modulus of Single-Walled Nanotubes. Phys. Rev. B 58 (20), (1998) 14013–14019.

DOI: 10.1103/physrevb.58.14013

[22] R. Ansari, S. Rouhi, M. Mirnezhad and F. Sadeghiyeh, App. Phy. A, 112(3) (2013) 767-774.

[23] G. Lewis, and C. Catlow, J. Phy. C: Solid State Phy. 18(6) (1985) 1149-1155.

[24] Y. Chang, H. Wang, Q. Zhu, P. Luo, and S. Dong, J. Adv. Ceram., 2(1) (2013) 21-25.

[25] C. Wang, Multiscale modeling and simulation of Nanocrystalline zirconium oxide. PhD Thesis, Mechanical Engineering Department, University of Nebraska (2009).

[26] I.D. Muhammad, and M. Awang, App. Mecha. & Mate. 446 (2014) 151-157.

[27] J.D. Gale, GULP: Capabilities and Prospects, Zeitschrift für Kristallographie, vol. 220 2005 552-554.

DOI: 10.1524/zkri.220.5.552.65070

[28] M.D. Segall, P.J. Lindan, M.A. Probert, C.J. Pickard, P.J. Hasnip, S.J. Clark and M.C. Payne, First-principles simulation: Ideas, Illustrations and the CASTEP Code, Journal of Physics: Condensed Matter vol. 14 no. 11 (2002) 2717.

DOI: 10.1088/0953-8984/14/11/301

[29] I.D. Muhammad, M. Awang, O. Mamat and K.Z.K. Shaari First-Principles Calculations of the Structural, Mechanical and Thermodynamics Properties of Cubic Zirconia. World Journal of Nano Science and Engineering, vol. 4 (2014) 97-103.

DOI: 10.4236/wjnse.2014.42013

[30] I.D. Muhammad and M. Awang Extracting the Atomic Coordinates and Connectivity of Zirconia Nanotubes from PDB Files for Modelling in ANSYS. Advances in Nanoparticles, no. 3 (2014) 92-98.

DOI: 10.4236/anp.2014.33013

[31] M. Zakeri and M. Shayanmehr, On the Mechanical Properties of Chiral Carbon Nanotubes. Journal of Ultrafine Grained and Nanostructured Materials, vol. 46, no. 1 (2013) 1-9.

[32] J.H. Lee and B.S. Lee, Modal Analysis of Carbon Nanotubes and Nanocones using FEM. Computational Materials Science, vol. 51, no. 1 (2012) 30-42.

DOI: 10.1016/j.commatsci.2011.06.041