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Atomistic simulations on the mechanical properties of silicene nanoribbons under uniaxial tension
Author(s) -
Jing Yuhang,
Sun Yi,
Niu Hongwei,
Shen Jun
Publication year - 2013
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201349023
Subject(s) - silicene , materials science , modulus , condensed matter physics , ab initio , molecular dynamics , chirality (physics) , ab initio quantum chemistry methods , tension (geology) , elastic modulus , computational chemistry , nanotechnology , graphene , composite material , ultimate tensile strength , chemistry , molecule , physics , symmetry breaking , organic chemistry , chiral symmetry breaking , quantum mechanics , nambu–jona lasinio model
The mechanical properties of silicene are investigated using ab initio calculation and molecular dynamics simulations with different empirical potentials. The simulation results show that the calculated Young's modulus of bulk silicene with EDIP model is consistent with the ab initio calculations. The chirality has a significant effect on the critical strain and stress of bulk silicene under uniaxial tension. In addition, the Young's modulus depends strongly on the chirality and size of the silicene nanoribbon due to the edge effects. The fracture process of a silicene nanoribbon is also studied.