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Molecular dynamics investigation of mechanical properties of single-layer phagraphene

Ali Hossein Nezhad SHIRAZI

Frontiers of Structural and Civil Engineering 2019, Volume 13, Issue 2,   Pages 495-503 doi: 10.1007/s11709-018-0492-4

Abstract: 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    

Title Author Date Type Operation

Molecular dynamics investigation of mechanical properties of single-layer phagraphene

Ali Hossein Nezhad SHIRAZI

Journal Article