Open AccessStudy on the thermal stability of carbon nanotubes by simulation
Author(s) -
Yabo Zhu,
Zhenan Bao,
Cai Cun-Jin,
Yujie Yang
Publication year - 2009
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.58.7833
Subject(s) - zigzag , carbon nanotube , materials science , molecular dynamics , thermal stability , thermal , composite material , nanotube , stability (learning theory) , nanotechnology , carbon fibers , chemical physics , chemical engineering , thermodynamics , computational chemistry , composite number , physics , chemistry , mathematics , geometry , machine learning , computer science , engineering
Tight-binding molecular dynamics was used to simulate the thermal behavior of carbon nanotubes CNTs in this paper. A few kinds of single wall CNTs SWCNTs and double wall CNTs DWCNTs were studied during the simulation experiment at temperatures of 300—4000 K and the pressure of 1 atm. The results showed that the chiral SWCNTs have higher thermally stability than the armchair and zigzag type, and that the bigger the nanotube diameter is, the more stable the nanotube stucture is for those with the same chiral angles. The DWCNTs with at least one chiral structured wall are more stable than the others, but that with two zigzag walls were damaged badly, which also gives support to the study about SWCNT thermo-stability. One factor to describe CNTs in connection with their thermo-stability was proposed, and some data were theoretically analyzed based on carbon bond structures.