Molecular dynamics simulation of fracture strength and morphology of defective graphene
Wang, Mingchao, Yan, Cheng, Ma, Lin, & Hu, Ning (2012) Molecular dynamics simulation of fracture strength and morphology of defective graphene. In Tieu, Kiet (Ed.) Proceedings of the 15th International Conference on Advances in Materials and Processing Technologies, University of Wollongong, Wollongong, Australia, pp. 12318-12323.
Administrators only | Request a copy from author
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 possi-ble 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 gra-phene nanoribbons. On the other hand, edge reconstruction contributed to the tensile stress and curved shape in the graphene nanoribbons.
Impact and interest:
Citation counts are sourced monthly from and citation databases.
These databases contain citations from different subsets of available publications and different time periods and thus the citation count from each is usually different. Some works are not in either database and no count is displayed. Scopus includes citations from articles published in 1996 onwards, and Web of Science® generally from 1980 onwards.
Citations counts from theindexing service can be viewed at the linked Google Scholar™ search.
|Item Type:||Conference Paper|
|Keywords:||graphene, defects, morphology, molecular dynamics simulation|
|Subjects:||Australian and New Zealand Standard Research Classification > ENGINEERING (090000) > MATERIALS ENGINEERING (091200) > Composite and Hybrid Materials (091202)
Australian and New Zealand Standard Research Classification > TECHNOLOGY (100000) > NANOTECHNOLOGY (100700) > Nanomaterials (100708)
|Divisions:||Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
|Copyright Owner:||Copyright 2012 Please consult the authors|
|Deposited On:||26 Apr 2013 00:18|
|Last Modified:||11 Dec 2014 00:06|
Repository Staff Only: item control page