Open AccessInfluences of atom vacancies on buckling properties of armchair single-walled carbon nanotubes shown by molecular dynamics simulation
Author(s) -
Hao Xin,
Qiang Han,
Yao Xiao-Hu
Publication year - 2008
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.57.4391
Subject(s) - materials science , vacancy defect , buckling , carbon nanotube , molecular dynamics , atom (system on chip) , tube (container) , condensed matter physics , nanotechnology , composite material , computational chemistry , physics , chemistry , computer science , embedded system
Molecular dynamics simulations are employed to simulate the axial compression of both perfect and defective armchair single-walled carbon nanotubes (SWCNTs). Three temperature conditions are considered. It is revealed that the vacancy defects in SWCNTs have remarkable influences on their buckling properties, especially at low temperature. It is noticed that the single vacancy defect leads to excessive stress concentration, as a result of which the local buckling occurs easily at the defective position. Thus, the (7, 7) tube with single vacancies seems inferior to that with double vacancies.