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Frontiers of Structural and Civil Engineering

Front. Struct. Civ. Eng.    2019, Vol. 13 Issue (2) : 495-503
Molecular dynamics investigation of mechanical properties of single-layer phagraphene
Ali Hossein Nezhad SHIRAZI()
Institute of Structural Mechanics, Bauhaus-Universität Weimar, Weimar, Germany
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Phagraphene is a very attractive two-dimensional (2D) full carbon allotrope with very interesting mechanical, electronic, optical, and thermal properties. The objective of this study is to investigate the mechanical properties of this new graphene like 2D material. In this work, mechanical properties of phagraphene have been studied not only in the defect-free form, but also with the critical defect of line cracks, using the classical molecular dynamics simulations. Our study shows that the pristine phagraphene in zigzag direction experience a ductile behavior under uniaxial tensile loading and the nanosheet in this direction are less sensitive to temperature changes as compared to the armchair direction. We studied different crack lengths to explore the influence of defects on the mechanical properties of phagraphene. We also investigated the temperature effect on the mechanical properties of pristine and defective phagraphene. Our classical atomistic simulation results confirm that larger cracks can reduce the strength of the phagraphene. Moreover, it was shown the temperature has a considerable weakening effect on the tensile strength of phagraphene. The results of this study may be useful for the design of nano-devices using the phagraphene.

Keywords phaqraphene      mechanical properties      crack propaqation      molecular dynamics      thermal effects     
Corresponding Authors: Ali Hossein Nezhad SHIRAZI   
Online First Date: 20 July 2018    Issue Date: 12 March 2019
 Cite this article:   
Ali Hossein Nezhad SHIRAZI. Molecular dynamics investigation of mechanical properties of single-layer phagraphene[J]. Front. Struct. Civ. Eng., 2019, 13(2): 495-503.
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Fig.1  Structure of phagraphene with pentagonal, hexagonal, and heptagonal carbon rings. The zigzag direction is in the x-direction and the y-direction shows the armchair direction of monolayer phagraphene
Fig.2  The stress-strain diagram of the pristine phagraphene nanosheet under the uniaxial tension at room temperature in directions of armchair and zigzag
Fig.3  The rupture process of a pristine phagraphene under tensile stress at room temperature which is stretched in the zigzag direction. (a) The initial state of the nanosheet; (b) start of the forming of carbon rings with ten carbon atoms, some of these carbon atom rings are illustrated in an inset below the (b) subfigure; (c) increasing of the carbon rings contain ten carbon atoms; (d) Some steps before the complete rupture, the stresses are more uniform as compared to the previous steps; (e) rupture of the nanosheet
Fig.4  Stress-strain diagrams of the pristine phagraphene nanosheet under uniaxial tensile loading at different temperatures in the directions of (a) zigzag; (b) armchair
Fig.5  (a) Maximum tensile stress for a pristine phagraphene in two main directions at different temperatures. (b) Strain at maximum tensile stress at different temperatures
Fig.6  Maximum tensile stress in the Phagraphene nanosheet with the line cracks at temperatures of 200, 300, 500, 800, and 1000 K. Crack lengths are illustrated on the figure with the corresponding directions
Fig.7  Critical intensity factor calculated for the defective phagraphene nanosheet with the crack length of L/6 for two main orientations of armchair and zigzag at different temperatures
Fig.8  Crack propagation of the defective phagraphene with crack length of L/6 in the armchair direction at 300 K under uniaxial tension loading. (a) Initial steps of the crack under tension; (b) propagation of the crack and the stress evolution in the crack tips; (c) step before the complete rupture; (d) the rupture of the whole nanosheet
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