Paper Titles

On the Interaction of Calcium and Oxygen in Liquid Iron
p.52

Electrochemical Oxide Films Corrosion Properties Diagnosis System for the Thermal Power Equipment Heating Surfaces
p.62

Development of the Technology of Eco-Friendly Single-Layer Vitreous Art Enamels for Copper
p.68

Applying Compressive Plasma Flows to Improve Adhesion in a Film-Support System
p.73

Atomic Structure and Mechanical Properties of Defective Carbon Nanotube (7,7)
p.78

Nitriding of Parts of Alloyed Steels with High-Energy Surface Treatment
p.85

The Negative Temperature Impact on Hardening of Magnesia Composites
p.91

Pressure Dependent Magnetization of Arc Discharge Fe–C Soot
p.96

New Medium-Carbon Free-Machining Steels Containing Bismuth and Calcium
p.101

HomeMaterials Science ForumMaterials Science Forum Vol. 843Atomic Structure and Mechanical Properties of...

Atomic Structure and Mechanical Properties of Defective Carbon Nanotube (7,7)

Article Preview

Abstract:

The article presents the results of first-principle modeling of a defectless (7,7) carbon nanotube and (7,7) nanotubes containing single and double vacancy defects, as well as Stone–Wales defects. These types of defects are often found in real nanotubes and affect their properties. We have established that reliable results can be obtained by using models of more than 1.5 nm in length. It turned out that a single vacancy defect has the least influence on Young modulus, and double n type vacancy defect in the most influential. The elongation at break also depends on the defect type and is 30-60% less than for perfect tubes.

You might also be interested in these eBooks

Materials Engineering and Technologies for Production and Processing

Info:

Periodical:

Materials Science Forum (Volume 843)

Pages:

78-84

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.843.78

Citation:

Cite this paper

Online since:

February 2016

Authors:

Sergey Anatolevich Sozykin*, Valeriy Petrovich Beskachko, G.P. Vyatkin

Keywords:

Ab Initio Modeling, Carbon Nanotube, Stone – Wells Defect, Vacancy, Young's Modulus

Export:

RIS, BibTeX

Price:

Permissions CCC:

Request Permissions

Permissions PLS:

Request Permissions

Сopyright:

© 2016 Trans Tech Publications Ltd. All Rights Reserved

Share:

Citation:

* - Corresponding Author

[1] C. de las Casas, W. Li, A review of application of carbon nanotubes for lithium ion battery anode material, Journal of Power Sources. 208 (2012) 74-85.

DOI: 10.1016/j.jpowsour.2012.02.013

[2] B.J. Landi, M.J. Ganter, C.D. Cress, R.A. DiLeo, R.P. Raffaelle, Carbon nanotubes for lithium ion batteries, Energy Environ. Sci. 2 (2009) 638-654.

DOI: 10.1039/b904116h

[3] Di-hua Wu, Zh. Zhou, Recent progress of computational investigation on anode materials in Li ion batteries, Front. Phys. 6 (2011) 197-203.

DOI: 10.1007/s11467-011-0186-z

[4] L. Wang, L. Ge, T.E. Rufford, J. Chen, W. Zhou, Z. Zhu, V. Rudolph, A comparison study of catalytic oxidation and acid oxidation to prepare carbon nanotubes for filling with Ru nanoparticles, Carbon. 49 (2011) 2022-(2032).

DOI: 10.1016/j.carbon.2011.01.028

[5] C.H. Mi, G.S. Cao, X.B. Zhao, A non-GIC mechanism of lithium storage in chemical etched MWNTs, Journal of Electroanalytical Chemistry. 562 (2004) 217-221.

DOI: 10.1016/j.jelechem.2003.09.004

[6] M.R. Johan, L.S. Moh, Growth and Optical Study of Carbon Nanotubes in a Mechano-Thermal Process. Carbon. 8 (2013) 1047-1056.

DOI: 10.1016/s1452-3981(23)14079-x

[7] J.Y. Eom, D.Y. Kim, H.S. Kwon, Effects of ball-milling on lithium insertion into multi-walled carbon nanotubes synthesized by thermal chemical vapour deposition, Journal of Power Sources. 157 (2006) 507-514.

DOI: 10.1016/j.jpowsour.2005.08.024

[8] H.Y. Jung, S. Hong, A. Yu, Efficient lithium storage from modified vertically aligned carbon nanotubes with open-ends. RSC Adv. 5 (2015) 68875-68880.

DOI: 10.1039/c5ra14263f

[9] Y. Wu, J. Wang, K. Jiang, S. Fan, Applications of carbon nanotubes in high performance lithium ion batteries. Frontiers of Physics. (2013) 1-17.

[10] Z. Xiong, Y. Yun, H. -J. Jin, Applications of Carbon Nanotubes for Lithium Ion Battery Anodes. Materials. 6 (2013) 1138-1158.

DOI: 10.3390/ma6031138

[11] T. Kar, J. Pattanayak, S. Scheiner, Insertion of Lithium Ions into Carbon Nanotubes: An ab Initio Study, J. Phys. Chem. A. 105 (2001) 10397-10403.

DOI: 10.1021/jp011698l

[12] V. Meunier, J. Kephart, Ch. Roland, and J. Bernholc, Ab Initio Investigations of Lithium Diffusion in Carbon Nanotube Systems, Physical Review Letters. 88 (2002) 075506.

DOI: 10.1103/physrevlett.88.075506

[13] K. Nishidate, M. Hasegawa, Energetics of lithium ion adsorption on defective carbon nanotubes, Physical Review B. 71 (2005) 245418.

DOI: 10.1103/physrevb.71.245418

[14] S.A. Sozykin, V.P. Beskachko, Structure of endohedral complexes of carbon nanotubes encapsulated with lithium and sodium. Molecular Physics. 111 (2013) 930-938.

DOI: 10.1080/00268976.2012.760049

[15] V.A. Aleksandrov, A.S. Sabirov, Study of the Influence of Vacancies and Atoms Adsorbed into Carbon Nanotube Walls on Ion Dechanneling Using a Computer Simulation, Journal of Surface Investigation. Xray, Synchrotron and Neutron Techniques. 9 (2015).

DOI: 10.1134/s102745101502024x

[16] A.I. Vasylenko, M.V. Tokarchuk, S. Jurga, Effect of a Vacancy in Single-Walled Carbon Nanotubes on He and NO Adsorption, J. Phys. Chem. C. 119 (2015) 5113-5116.

DOI: 10.1021/jp511532j

[17] Q. Zhou, X. Yang, Z. Fu, C. Wang, L. Yuan, H. Zhang, Y. Tang, DFT study of oxygen adsorption on vacancy and stone-Wales defected single-walled carbon nanotubes with Cr-doped, Physica E: Low-dimensional Systems and Nanostructures. 65 (2015) 77-83.

DOI: 10.1016/j.physe.2014.07.005

[18] J. -P. Salvetat, J. -M. Bonard, N.H. Thomson, Mechanical properties of carbon nanotubes. Applied Physics A. 69 (1999) 255-260.

[19] A.R. Hall, L. An, J. Liu, Experimental measurement of single-wall carbon nanotube torsional properties, Physical Review Letters. 96 (2006) 1-4.

[20] B.D. Jensen, K.E. Wise, G.M. Odegard, Simulation of the Elastic and Ultimate Tensile Properties of Diamond, Graphene, Carbon Nanotubes, and Amorphous Carbon Using a Revised ReaxFF Parametrization, The Journal of Physical Chemistry A. 119 (2015).

DOI: 10.1021/acs.jpca.5b05889

[21] R. Rafiee, M. Mahdavi, Molecular dynamics simulation of defected carbon nanotubes, Proceedings of the Institution of Mechanical Engineers, Part L: Journal of Materials: Design and Applications. (2015) 1-9.

DOI: 10.1177/1464420715584809

[22] M. Soler, E. Artacho, J.D. Gale, A. Garc, J. Junquera, P. Ordej, S. Daniel, The SIESTA method for ab initio order- N materials, J. Phys.: Condens. Matter. 14 (2002) 2745-2779.

DOI: 10.1088/0953-8984/14/11/302

[23] F. Banhart, J. Kotakoski, A.V. Krasheninnikov, Structural Defects in Graphene, ACS Nano. 5 (2011) 26-41.

DOI: 10.1021/nn102598m

[24] L. -J. Zhou, Z.F. Hou, L. -M. Wu, First-Principles Study of Lithium Adsorption and Diffusion on Graphene with Point Defects, The Journal of Physical Chemistry C. 116 (2012) 21780-21787.

DOI: 10.1021/jp304861d

[25] J.M.H. Kroes, F. Pietrucci, Atom Vacancies on a Carbon Nanotube: To What Extent Can We Simulate their Effects, J. Chem. Theory Comput. 11 (2015) 3393-3400.

DOI: 10.1021/acs.jctc.5b00292

[26] B. Akdim, T. Kar, X. Duan, R. Pachter, Density functional theory calculations of ozone adsorption on sidewall single-wall carbon nanotubes with Stone-Wales defects, Chemical Physics Letters. 445 (2007) 281-287.

DOI: 10.1016/j.cplett.2007.08.001