TY - JOUR
T1 - Mechanical properties of Graphene
T2 - Molecular dynamics simulations correlated to continuum based scaling laws
AU - Javvaji, B.
AU - Budarapu, P. R.
AU - Sutrakar, V. K.
AU - Mahapatra, D. Roy
AU - Paggi, M.
AU - Zi, Goangseup
AU - Rabczuk, Timon
N1 - Funding Information:
Javvaji and Roy Mahapatra thankfully acknowledge the use of computational facilities at the ACECOST Computational Science Lab, Department of Aerospace Engineering, IISc and funding under ACECOST Phase-III program of Aeronautics Research and Development Board , India. Paggi and Budarapu acknowledge funding from the European Research Council (ERC, Belgium), Grant No. 306622 through the ERC Starting Grant “Multi-field and multi-scale Computational Approach to Design and Durability of PhotoVoltaic Modules” - CA2PVM. Zi appreciates the financial support through Grant No. 20133010021770 , from the New & Renewable Energy Core Technology Program of the Korea Institute of Energy Technology Evaluation and Planning (KETEP), Ministry of Trade, Industry & Energy , Republic of Korea.
Publisher Copyright:
© 2016 Elsevier B.V.
PY - 2016/12/1
Y1 - 2016/12/1
N2 - In this paper, the combined effect of domain size, lattice orientation and crack length on the mechanical properties of Graphene, namely the yield strength and strain, are studied extensively based on molecular dynamics simulations. Numerical predictions are compared with the continuum-based laws of size effect and multifractal scaling. The yield strength is found to vary with the specimen size as ≈L−1/3, which is in agreement with the multifractal scaling law, and with the inverse square of the initial crack length as ≈a0-1/2, according to the Griffith's energy criterion for fracture.
AB - In this paper, the combined effect of domain size, lattice orientation and crack length on the mechanical properties of Graphene, namely the yield strength and strain, are studied extensively based on molecular dynamics simulations. Numerical predictions are compared with the continuum-based laws of size effect and multifractal scaling. The yield strength is found to vary with the specimen size as ≈L−1/3, which is in agreement with the multifractal scaling law, and with the inverse square of the initial crack length as ≈a0-1/2, according to the Griffith's energy criterion for fracture.
KW - Graphene fracture
KW - Lattice orientation effect
KW - Molecular dynamics
KW - Multifractal scaling law
KW - Size effect law
KW - Size-scale effects
UR - http://www.scopus.com/inward/record.url?scp=84987973879&partnerID=8YFLogxK
U2 - 10.1016/j.commatsci.2016.08.016
DO - 10.1016/j.commatsci.2016.08.016
M3 - Article
AN - SCOPUS:84987973879
SN - 0927-0256
VL - 125
SP - 319
EP - 327
JO - Computational Materials Science
JF - Computational Materials Science
ER -