Chemistry Reference
In-Depth Information
TABLE 9.1
MD Methods for Prediction Young' Modulus of CNT
Young's
modulus
(TPa)
Researchers
Year
Method
Results
Second generation
reactive of empirical
bond-order (REBO)
Examining the elastic and
plastic properties of CNTs
under axial tension
Liew et al. [1]
2004
1.043
Predicting the elastic
properties of SWCNTs
based on the classical
Cauchy-Born rule
Modified Morse Po-
tentials and Tersoff-
Brenner potential
H. W. Zhang
[2]
2005
1.08
Predicting Young's
modulus by four MD ap-
proaches for an armchair
(14,14) type SWCNT
and investigating effect
of defects in the form of
vacancies, van der Waals
(vdW) interactions, chi-
rality, and diameter
A combination of a
second generation re-
active empirical bond
order potential and
vdW interactions
Agrawal et
al. [3]
0.55, 0.73,
0.74, 0.76
2006
MD simulations us-
ing Tersoff- Brenner
potential to simulate
covalent bonds while
using Lennard-Jones
to model interlayer
interactions
Evaluating the influence
of surface effect result-
ing in relaxed unstrained
deformation and in-layer
nonbonded interactions
using atomistic continu-
um modeling approach
1.4 for arm-
chair
1.2 for
zigzag
Cheng et al.
[4]
2008
Linear scaling self-
consistent charge,
density functional
tight binding (SCC-
DFTB) and an Ab
initio Dmol3
Investigating the energy
and Young's modulus as
a function of tube length
for (10, 0) SWCNTs
Cai et al. [5]
2009
—
Effects of chirality and
Van der Waals interac-
tion on Young's modu-
lus, elastic compressive
modulus, bending, tensile,
compressive stiffness,
and critical axial force of
DWCNTs
Large-scale atomic/
molecular massively
parallel simulator
(LAMMPS) code
0.788 for
armchair
1.176 for
zigzag
Ranjbartoreh
and Wang[6]
2010
