TY - JOUR
T1 - Designing graphene structures with controlled distributions of topological defects
T2 - A case study of toughness enhancement in graphene ruga
AU - Zhang, Teng
AU - Li, Xiaoyan
AU - Gao, Huajian
N1 - Funding Information:
This work has been supported by National Science Foundation (NSF) through grant CMMI-1161749 and MRSEC Program (Award No. DMR-0520651 ) at Brown University, and by a graduate fellowship to T.Z. from the China Scholarship Council . X.L. acknowledges support from Chinese 1000-talents plan for the young researchers and the interdisciplinary collaboration program of Chinese Academy of Sciences (CAS) . The simulations were performed on the supercomputer provided by the Center for Computation and Visualization (CCV) at Brown University and the NICS Kraken Cray XT5 system (Award No. TG-MSS090046) in XSEDE (previously TeraGrid) supported by NSF.
Publisher Copyright:
© 2014 Elsevier Ltd.
PY - 2014/12/1
Y1 - 2014/12/1
N2 - A novel design methodology combining phase field crystal method and atomistic simulations is proposed to solve the inverse problem of finding the optimized distribution and type of topological defects that make a graphene sheet conform to a targeted arbitrary three dimensional (3D) surface. To demonstrate potential applications of the proposed method, we created a sinusoidal graphene structure with wavelength of 4 nm and amplitude of 0.75 nm, and then demonstrated using large-scale molecular dynamics (MD) simulations that the constructed graphene ruga11The Latin word ruga is used to refer to a large-amplitude state of wrinkle, crease, ridge or fold [1]. has a fracture toughness around 25J/m2, which is about twice that of the defect-free graphene. The underlying toughening mechanisms include nanocrack shielding and atomic scale crack bridging. This study suggests a promising general methodology to tailor-design mechanical properties of graphene through controlled distributions of topological defects.
AB - A novel design methodology combining phase field crystal method and atomistic simulations is proposed to solve the inverse problem of finding the optimized distribution and type of topological defects that make a graphene sheet conform to a targeted arbitrary three dimensional (3D) surface. To demonstrate potential applications of the proposed method, we created a sinusoidal graphene structure with wavelength of 4 nm and amplitude of 0.75 nm, and then demonstrated using large-scale molecular dynamics (MD) simulations that the constructed graphene ruga11The Latin word ruga is used to refer to a large-amplitude state of wrinkle, crease, ridge or fold [1]. has a fracture toughness around 25J/m2, which is about twice that of the defect-free graphene. The underlying toughening mechanisms include nanocrack shielding and atomic scale crack bridging. This study suggests a promising general methodology to tailor-design mechanical properties of graphene through controlled distributions of topological defects.
KW - Graphene
KW - Phase field crystal
KW - Topological defects
KW - Toughness
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U2 - 10.1016/j.eml.2014.12.007
DO - 10.1016/j.eml.2014.12.007
M3 - Article
AN - SCOPUS:84924055032
SN - 2352-4316
VL - 1
SP - 3
EP - 8
JO - Extreme Mechanics Letters
JF - Extreme Mechanics Letters
ER -