Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/30408
Title: Molecular dynamics simulation of fracture strength and morphology of defective graphene
Authors: Wang, M
Yan, C
Galpaya, D
Lai, ZB
Ma, L
Hu, N
Yuan, Q
Bai, R
Zhou, L 
Keywords: Defects
Graphene
Molecular dynamics simulation
Morphology
Issue Date: 2013
Publisher: Trans Tech Publications Ltd
Source: Journal of nano research, 2013, v. 25, p. 181-187 How to cite?
Journal: Journal of Nano Research 
Abstract: Different types of defects can be introduced into graphene during material synthesis, and significantly influence the properties of graphene. In this work, we investigated the effects of structural defects, edge functionalisation and reconstruction on the fracture strength and morphology of graphene by molecular dynamics simulations. The minimum energy path analysis was conducted to investigate the formation of Stone-Wales defects. We also employed out-of-plane perturbation and energy minimization principle to study the possible morphology of graphene nanoribbons with edge-termination. Our numerical results show that the fracture strength of graphene is dependent on defects and environmental temperature. However, pre-existing defects may be healed, resulting in strength recovery. Edge functionalization can induce compressive stress and ripples in the edge areas of graphene nanoribbons. On the other hand, edge reconstruction contributed to the tensile stress and curved shape in the graphene nanoribbons.
URI: http://hdl.handle.net/10397/30408
ISSN: 1662-5250
DOI: 10.4028/www.scientific.net/JNanoR.25.181
Appears in Collections:Journal/Magazine Article

Access
View full-text via PolyU eLinks SFX Query
Show full item record

Page view(s)

27
Last Week
1
Last month
Checked on Feb 26, 2017

Google ScholarTM

Check

Altmetric



Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.