Nano Trends 3 (2023) 100016

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Nano Trends
journal homepage: www.elsevier.com/locate/nantre

Effect of induced vacancy defects on the mechanical behavior of wavy

single-walled carbon nanotubes
Aghyad B. Al Tahhan a, Mohammad Alkhedher a, *, Abdel-Hamid I. Mourad b,
Mohamad Ramadan c, d, Jalal M Nawash e
a
Department of Mechanical Engineering, Abu Dhabi University, PO 59911, Abu Dhabi, United Arab Emirates
b
Mechanical Engineering Department, United Arab Emirates University, P.O. Box 17555, Al-Ain, United Arab Emirates
c
School of Engineering, International University of Beirut BIU, Beirut, Lebanon
d
School of Engineering, Lebanese International University LIU, Bekaa, Lebanon
e
Department of Physics, University of Wisconsin – Whitewater, 800 W. Main, Whitewater, WI, USA

A R T I C L E I N F O A B S T R A C T

Keywords: This study utilized molecular dynamics simulations to assess the influence of structural alterations, such as
Carbon nanotubes waviness and vacancy defects, on the mechanical properties of carbon nanotubes. This work utilizes the LAMMPS
Molecular dynamics simulation environment to compare models of carbon nanotubes, thus enabling the observation of fracture
Vacancy defects
properties at an atomistic level. A comparative analysis was conducted on pristine straight carbon nanotubes and
Tensile strength
Curvature
their wavy and defective counterparts. The study was divided into two stages: the initial stage revealed that
straight carbon nanotubes exhibited superior mechanical strength when subjected to tensile loading. However,
introducing waviness along the axis of the carbon nanotubes resulted in a significant reduction in strength.
Subsequently, in the second stage, vacancy defects were introduced to the carbon nanotube structure, which
were quantified by defect densities and plotted against the tensile strength of the carbon nanotubes. This analysis
allowed for a deeper understanding of the correlation between the defect density and tensile strength of carbon
nanotube structure. Finally, a relationship between the strain energy and temperature variation in carbon
nanotubes was established, emphasizing the importance of temperature control in the applications and
manufacturing processes of carbon nanotubes. Overall, this study provides valuable insights into the factors that
can affect the mechanical properties of carbon nanotubes.

1. Introduction transformation of an object is a nonidentity operation. In other words,

The discovery of Carbon Nanotubes (CNT) in 1991 [1] has led to
several scientific breakthroughs. These breakthroughs have arisen from
the superior properties of CNTs. The remarkable properties of CNTs have
attracted the attention of many researchers worldwide. This is because
of their exceptional tensile strength [2], which can reach up to 100 GPa,
and a Young’s modulus of 1 TPa. However, there are still many concepts
to be explored with carbon nanotubes [3,4]. Carbon nanotubes can be
visualized as graphene sheets rolled into a seamless cylinder, yielding a
single layer of carbon atoms bonded together in a carbon-carbon (C-C)
bond, that is, a covalent bond [5]. Depending on the rolling method, the
CNTs produced can be chiral or nonchiral [6]. Nonetheless, the structure
of carbon nanotubes can be characterized by their diameter, length, and
chirality. Chirality is a geometric property in which the mirror
an object and its reflection are non-superimposable by translation or
rotation [7]. However, chirality represents a "twist" in carbon nano­
tubes, resulting from the angle at which the graphene sheet has been
rolled [8]. The concept of chirality is represented by a chiral vector (Ch),
a vector that connects two hexagons center-to-center, as shown in Fig. 1.
The chiral vector Ch was then mathematically correlated to the
indices (n, m) using Eq. (1) by [9–11].
Ch = n a1 + m a2 (1)
where a1 and a2 are the vectors for the hexagonal lattice, represented by
arrows, used to connect the carbon at the origin to the neighboring
analogous carbon atoms. Furthermore, n is an indication of the number
of analogous carbons in the a1 direction and m is an indication of the
number of analogous carbons in the a2 order. Based on the n and m

* Corresponding author.
E-mail address: Mohammad.alkhedher@adu.ac.ae (M. Alkhedher).

https://doi.org/10.1016/j.nwnano.2023.100016
Received 1 June 2023; Received in revised form 3 August 2023; Accepted 4 August 2023
Available online 8 August 2023
2666-9781/© 2023 The Authors. Published by Elsevier Ltd. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
A.B.A. Tahhan et al.
values, the chirality of the carbon nanotubes can be armchair (n=m),
zigzag (m=0), or chiral for all n and m values [12]. Carbon nanotubes
can also be classified into two major categories: Single-Walled Carbon
Nanotubes (SWCNT) and multi-walled carbon nanotubes (MWCNT).
MWCNTs have a complex CNT geometry, with n SWCNTs nested into
one another. SWCNTs have diameters in the range of 0.4-2 nm for
SWCNTs, while MWCNTs have a larger diameter in the range of 10-400
nm [13,14]. Moreover, MWCNTs have paved the way for many appli­
cations that were not theoretically possible before. These applications
include advanced composite materials [15], space elevators [16],
hydrogen storage tanks [17], phase change materials [18,19], and
nanofluids [20]. In synthesis, scientists have utilized various techniques
and methods that usually depend on the requirements and availability of
resources for fabricating CNTs. However, the most common method for
the synthesis of carbon nanotubes is Chemical Vapor Deposition (CVD),
while other methods include Laser Ablation [21,22] and Arc Discharge
[23].
1.1. Waviness presence in carbon nanotubes structures
Recently, a plethora of molecular dynamics (MD) studies have
investigated the mechanical, thermal, and electrical properties of carbon
nanotubes as straight structures [24–27]without considering curvature
or waviness in their final grown form. However, carbon nanotubes are
often characterized by waviness along their axial dimensions [28–30].
This can be seen in Fig. 2, which shows scanning electron microscopy
(SEM) images of carbon nanotube turfs [31,32].
Popov [33] emphasized the effect of curvature on the structural,
electronic, and optical properties of isolated single-walled carbon
nanotubes. Studies have defined the curvature of carbon nanotubes in
terms of the waviness ratio [34,35], which is also defined as a local
curvature present in the structure of carbon nanotubes at a specific
amplitude and wavelength. Stein and Wardeli [36] observed that wavy
carbon nanotube-polymer nanocomposites have mechanical properties
that are orders of magnitude lower than those predicted for pristine
straight CNTs under similar conditions. Similarly, the curves along the
CNT structure might induce pentagonal or heptagonal defects [37],
which will degrade the mechanical properties of wavy CNTs in com­
parison with straight CNTs [38,39]. The degradation associated with
waviness and defects introduced a correlation between the defects and
waviness in the CNT structure. The influence of waviness on the me­
chanical properties of CNTs, particularly in nanocomposite materials,
can be quantified by analyzing the waviness at varying values defined by
the waviness ratio (w). The waviness ratio (w) is the ratio of the wave
amplitude (a) to total wavelength (l). Subsequently, (w) can be mathe­
matically defined as (w = a/L), as illustrated in Fig. 3.
Fig. 1. Process of rolling graphene sheets into single-walled carbon nanotubes (SWCNT) (a) (5,5) armchair graphene sheet (b) Resulting (5,5) SWCNT.
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Nano Trends 3 (2023) 100016
1.2. Influence of vacancy defects on the Tensile properties of CNTs
CNTs are typically modeled as perfect structures with excellent me­
chanical properties and minimal defects. However, as described earlier,
SWCNT and MWCNT forests are typically synthesized using CVD [37,
40]. Although this method produces CNT forests, as in other methods, it
causes several topological defects in the structure of carbon nanotubes.
Moreover, other defects can arise from post-production processes such
as purification. These defects can significantly affect the mechanical
properties and structural integrity of the CNT [38,41]. The degradation
in the mechanical properties of CNTs owing to defects can be associated
with their quasi-one-dimensional atomic structure; thus, even the
smallest number of defects will result in degradation. Sammalkorpi et al.
[42] presented a formulation that correlates the degradation in Young’s
Modulus of SWCNTs to the concentration of vacancy defects using the
continuum theory and further examined it using molecular dynamics. In
their study, they emphasized that the degradation of tensile strength and
critical strains of SWCNTs can be nearly halved if the vacancies do not
reconstruct. In such cases, CNTs can heal vacancies by saturating
dangling bonds, which partly alleviates the deterioration of the CNT’s
mechanical properties. However, geometric changes in SWCNTs, such as
waviness, were not examined in their model, although they can be sig­
nificant factors when analyzing vacancy defects.
Although defects mainly arise from the fabrication process, they can
also occur because of the manipulation of nanotubes with alignment
instruments [39]. In other studies, defective nanotubes have reported a
tensile strength of up to 10 GPa [43], which is significantly lower than
that reported in the literature [2]. There are many types of defects in
carbon nanotube structures: vacancies, pentagons, Stone-Wales, distor­
tion, or discontinuities of CNT walls. Such defects have been widely
reported in previous research [44–46]. The defects described earlier can
influence the electrical [47], thermal [48], and mechanical properties of
the CNTs. Furthermore, these defects can result from the manufacturing
process described earlier and can be observed via scanning tunnel mi­
croscopy (STM), as reported by [49], in which approximately 10% of
SWCNT samples induced defects during the scanning process. The
presence of defects can be correlated to waviness because of various CNT
production processes. Thus, it is essential to investigate the combined
effects of waviness and defects in the CNT structure, regardless of the
type. This is because many studies have analyzed the impact of the
waviness of CNTs on their final mechanical properties without embed­
ding flaws within the structure. The most common defects that can arise
in CNTs are vacancy defects and Stone-Wales defects [46]. Vacancies in
crystallography are defined as point defects in which an atom is missing
from one lattice site [50]. This is shown in Fig. 4.
Vacancies in CNT represent several atoms removed from perfect CNT
structures and are usually defined by vacancy concentration [51] or
A.B.A. Tahhan et al.
Fig. 2. SEM images of Carbon nanotube turfs where the curvy nature of the CNT structures can be observed after fabrication or growth [32].
Fig. 3. Components of the waviness ratio (w) defined by wavelength (l) and
wave amplitude (a).
defect density (D) [52,53]. These variables are defined in Eq. (2).
Dn
D=
An
where Dn and An are the number of removed atoms and total number of
CNT atoms before introducing CNTs defects, respectively. Additionally,
Defect densities in SWCNT usually varies between 0.01 and 0.03 [52].
However, in this work, we arbitrarily induced larger defect densities to
gain a clearer understanding of the limit at which vacancy defects can be
Fig. 4. Evolution of a vacancy defect in a CNT structure where one missing atom breaks the bonds, removes one node and three beam elements, and generates a
vacancy along the CNT axis.
Nano Trends 3 (2023) 100016
induced in SWCNTs without fully sacrificing their mechanical strength.
This study aims to analyze the effect of vacancy defects on curvy
carbon nanotube structures due to growing CNTs. Vacancy defects are
the most common defects observed in crystalline lattice structures [54].
These defects are characterized by an n-number or missing atoms in the
structure, which might perturb the metal crystals with weakly bonded
atoms. However, in the case of CNTs and Graphene, vacancy defects
break around three strong C=C bonds, which would require 7.8 eV en­
ergy [55]. Thus, vacancy defects are produced post-synthesis [54].
Therefore, in this study, the tested carbon nanotube specimens were
generated using MATLAB and Visual Molecular Dynamics (VMD). Later,
vacancy defects were introduced, and their effects on the strength and
energy fluctuation in carbon nanotubes at varying temperatures were
(2) compared. Furthermore, the study was performed in a Large-scale
Atomic/Molecular Massively Parallel Simulator (LAMMPS), which is
an MD simulation environment in which the user can visualize the
behavior of CNT specimens under biaxial tensile loading from an
atomistic level.
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A.B.A. Tahhan et al.
2. Atomistic modeling of CNT structure and molecular dynamics
simulation methodology
2.1. Modeling waviness along SWCNT structures
Beginning the simulation requires the preparation of data files that
include the coordinates of the generated carbon nanotubes, which helps
in modeling and visualizing the structure. In this process, VMD can
generate the coordinates of the straight CNTs. Subsequently, considering
the experimental bending methods, the MATLAB algorithm was used to
bend the straight CNTs. In MATLAB, the code imports the straight car­
bon nanotube coordinates and later begins bending them along a spec­
ified curvy spline. The radius of the spline can be defined at the
beginning of the code, which allows the generation of various bent
models with varying diameters. Waviness can be defined manually
within the code; however, the initial length of the straight tube de­
creases slightly owing to the atoms lost during the bending process. The
main parameters, such as the chiral indices (n, m), C-C bond length, and
total length of the tube, are defined in the VMD user interface.
Moreover, the code initializes the diameter of the tube and the first
set of coordinates that form the cap surface of the carbon nanotube from
VMD. Then, the x and y coordinates are flipped to ensure that there are
no overlapping coordinates in these two axes so that every x corresponds
to one y coordinate. The Algorithm then initializes the coordinates and
plots them as a first attempt to visualize a new set of coordinates with
sharp bends, as Shown in Fig. 5a. A spline was then used to interpolate a
smooth curve going precisely through the z-axis of the CNT, as shown in
Fig. 5b. The new set of z-coordinates is recorded as a smoothed point,
eliminating the sharp bends at the beginning. Finally, the process was
repeated several times to ensure the smoothness of the waves/bends
generated, and the final coordinates were plotted as rings in the Fig. 5.
The total length is marked on the z-axis of the MATLAB plot, as shown in
Fig. 5b.
The algorithm then generates a text file with the new coordinates of
the wavy carbon nanotube, as shown in Fig. 5. The uniqueness of the
MATLAB algorithm lies in its ability to track the generated spline and
plot atoms around its axis, which eventually generates a curvy carbon
nanotube. Moreover, other structural modifications, such as twisted
CNTs, can be introduced and studied along with the CNT structure.
These twists can be produced post-fabrication using processes such as
Fig. 5. (a) Initialized spline set for tracing before smoothing. Thus, sharp bends can be visualized. (b) Wavy CNT model generated using MATLAB with a certain
wavelength and amplitude; the yellow rings represent the tube layer, and the blue line is the traced spline post-smoothing.
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Nano Trends 3 (2023) 100016
the motor-aided hand drawing of nanotube yarns [56]. In this study, the
MWCNTs were pulled from the fabricated forests, attached to a stick,
and finally mounted on the spindle, which rotates and produces a twist.
In another study by Jeon et al. [57], the carbon nanotube yarns were
twist-spun and unspun before applying tensile loading. Nonetheless,
studying this effect helps to visualize the behavior of CNTs under
torsional force. However, this study aimed to investigate the naturally
occurring fabrication problems.
2.2. Generation of vacancy defects in CNTs
As mentioned in Section 1.2, defects play a critical role in deter­
mining the properties of carbon nanotubes. In this study, the generation
of vacancy defects was possible by the deletion of atoms within the
structure, which created several vacancies. From a material science
perspective, vacancy defects are defined as missing atoms within the
carbon nanotube structure, as shown in Fig. 4. In molecular mechanics,
the removal of carbon atoms from the hexagonal mesh of CNT creates
unsaturated valence orbits in some of the carbon atoms surrounding the
vacancy region. This leads to the formation of more energetic bonds
surrounding the defect region [52]. In this study, atoms were deleted
using a built-in LAMMPS command. This command carves a
user-specified number of atoms from the block of the material to
generate a void that can be studied as a vacancy within the structure.
Then, a porosity-style function was employed, which branches out from
the command to select the percentage of atoms to be removed. For
example, one of the test specimens used in this study had a total number
of atoms of 1048. Setting the porosity value to 0.06 will deduct 6% of the
total atoms at a randomized location. Thus, approximately 63 atoms
were removed, and various vacancies were created along the CNT
structure. This process is conceptually similar to the study by Rafiee and
Pourazizi [52], where they developed a macro code in ANSYS to remove
C-C bonds in the CNT by following the Monte Carlo technique. Similarly,
within the process in this study, the parameters of the defect location
along the axial and circumferential directions of the CNT were selected
randomly.
Finally, after all the test data files were set up, the study was con­
ducted for samples with one vacancy defect and their mechanical
properties at an increase in temperature. The tensile strength of the CNT
was measured as a function of defect density to determine the influence
A.B.A. Tahhan et al.
of defects on the strength of the CNTs.
2.3. Molecular dynamics simulation methodology
Potentials are among the critical requirements for the success of
Molecular Dynamics studies. Furthermore, Interatomic potentials are
required to employ a formalism transferable to the unique carbon
structures [58]. In this study, the Adaptive Intermolecular Reactive
Empirical Bond Order (AIREBO) potential was in agreement with its
capability to describe C-C bonding between atoms of carbon nanotubes
[59]. The AIREBO potential comprises three key terms that can be
mathematically expressed using Eq. (3).
[ ]
1 ∑∑ REBO ∑∑
E= Eij + ELJ + E TORSION
(3)
2 i j∕ =i
ij
K∕
=i,jl∕
=i,j,k
kijl
Where E is the total potential energy of the system, EREBO is REBO
energy, ELJ Lennard-Jones Energy, and ETORSION is the torsion energy.
The specimens used in the testing process had the same length, diameter,
and bond length. However, different defect densities and waviness ratios
have been introduced. The properties of the specimens are listed in
Table 1.
Several specimens were assessed, and the number of defects was
gradually increased to correctly interpret the relationship between
strength and number of defects. The testing of the models in this study
was performed by gradually elongating both ends of the tube under a
constant strain rate. The initial stage of the simulation involved
imposing an energy minimization on the structure, which is a process
that iteratively adjusts the coordinates of the atoms. This procedure
minimizes the potential energy to the lowest possible point and elimi­
nates nonphysical interactions between atomic bonds [60]. Subse­
quently, a velocity command was applied to the nanotube [61], allowing
it to reach an initial temperature of 300 K and was allowed to relax for
20000 steps at 0.001 ps time step. Each carbon nanotube was assessed
for three trials at a constant strain rate of 0.1/ps and increasing tem­
peratures of 300, 900, and 1500 K. Additionally, the tensile stress was
obtained using the axial force and cross-sectional area of the carbon
nanotube (σ = F/A). Where F is the axial force, which is the summation
of the interatomic force for the atoms at the ends of the carbon nanotube
[26], A is the cross-sectional area (A= πdh), d is the diameter of the
carbon, and h is the wall thickness. The axial strain (ε) was calculated by
(ε = L-L0 /L0), where L and L0 denote the new and initial lengths,
respectively.
3. Results and discussion
3.1. Tensile loading applied to straight and wavy SWCNT structures
Initially, the models were compared at various temperatures.
Furthermore, the first model analyzed was a pristine straight carbon
nanotube. The effect of the temperature increase is shown in Fig. 6a. at
300 K. The maximum tensile strength of the (5,5) armchair CNT is122.7
GPa and Young’s modulus is (0.557 TPa) with a maximum strain of 38%.
These values are consistent with those reported in various studies [62,
63]. Increasing the temperature resulted in a significant decrease in the
tensile strength and ductility and, in turn, in the tensile toughness of the
Table 1
CNT-tested sample properties in terms of length, number of atoms, chirality, and presence of defects.
Type Length (Å) Atoms (-)
Diameter (Å)
Straight SWCNT 159.3 6.785 1048
Curved SWCNT 159.3 6.785 1048
Curved SWCNT 159.3 6.785 1043
Curved SWCNT 159.3 6.785 904-1002
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Nano Trends 3 (2023) 100016
same CNT model, as shown in Fig. 6. It was also observed that the tube
became more brittle above 900 K. These statements were confirmed by
Raravikar et al. [64], who reported that CNTs between 0 and 800 K
exhibited a decrease in Young’s modulus. These results were later
extended to test wavy nanotubes. This extension aimed to establish the
difference between defect-free wavy nanotubes and straight nanotubes.
The wavy nanotubes, as shown in Table 1. are of the same length and
diameter.
At 300 K, the wavy nanotubes reached a maximum tensile strength of
89.9 GPa and Young’s modulus of 0.359 TPa, as shown In Fig. 6b. Both
CNTs showed similar behavior at 300 K and 900 K; however, the wavy
nanotube showed erratic behavior at 1500 K with a sudden fracture
point and no necking or sudden elongation, as compared to the straight
CNT in Fig. 6a. Additionally, the decrease in the critical strain of the
wavy SWCNT suggests a degradation in the young’s modulus of the
specimen compared to straight SWCNTs. The artificial peak in the plastic
region of the CNT can be described as the onset of the cutoff function.
The rising flat regime represents a sudden bond extension of the tube,
which eventually leads to further crack propagation and the final frac­
ture of the tube. A summary of the results of the first study is presented
in Table 2.
In Table 2, the strength of the CNTs decreased significantly with
every temperature change, resulting in a reduced Young’s Modulus of
Elasticity. It was observed that wavy nanotubes yielded lower strength
values than straight nanotubes, leading to the conclusion that wavy
nanotubes are weaker than pristine CNT structures. These results are
consistent with those reported by [65], who targeted the temperature
dependence of the mechanical properties of armchair carbon nanotubes.
The influence of waviness on the mechanical properties of CNTs was
shown to cause the ultimate tensile strength to decline, which coincides
with the results obtained in [34]. A difference in fracture location be­
tween the straight and curved nanotubes can be observed in Fig. 6. It can
be observed that fracture occurred in the curved regions along the axis of
the tube. Thus, a clear connection can be established that curves along
the axis of the carbon nanotube represent weaknesses, resulting in
fractures targeted at their location. The fracture was in the mid-region of
the straight carbon nanotube, as expected from the biaxial tensile test, as
illustrated in Fig. 6b.
3.2. Evaluating the influence of vacancy defects on wavy SWCNT
structures
The simulation was carried out for various defective carbon nano­
tubes using the concept of defect density [52,53]. Kaxiras et al. [55]
defines a missing or additional atom as a small perturbation in weakly
bonded metal crystals. However, a single vacancy breaks three short
strong C=C bonds in the graphene structures. Furthermore, a single
vacancy is defined as the removal of one node and three beam elements.
Thus, a cluster of four atoms is removed from the curved nanotube to
generate multiple point vacancies in one region, as shown in Fig. 5. The
results are shown in Fig. 7, representing the stress-strain curve, where
the same sample studied in Fig. 6b was tested again with the introduc­
tion of a single vacancy defect (D = 0.004) in its structure, showing a
significant decrease in the Ultimate Tensile Strength (σ) at 300, 900, and
1500 K from a maximum of 89 GPa to 61 GPa. The decrease is
Chirality Defects
Type Index Waviness ratio
(w)
Armchair (5,5) 0 0
Armchair (5,5) 0 0.0251
Armchair (5,5) 1 0.0251
Armchair (5,5) Random 0.0251
A.B.A. Tahhan et al. Nano Trends 3 (2023) 100016

Fig. 6. Stress–strain curves for two CNT samples, highlighting the elastic and plastic range of the nanotube (a) Defect Free Straight CNT. (b) Defect Free wavy CNT.

Table 2
Defect free CNTs straight and curvy CNT at waviness ratio (w) = 0.025.
Temp. Ultimate Tensile Young’s CNT No. of
Strength (GPa) modulus (TPa) Defects
Type Index

300 K 122..7 0.557 Straight (5,5) 0

900 K 107.4 0.447 Straight (5,5) 0
1500 81.9 0.335 Straight (5,5) 0
K
300 K 89.9 0.408 Curvy (5,5) 0
900 K 65.5 0.297 Curvy (5,5) 0
1500 47.8 0.217 Curvy (5,5) 0
K

approximately 31.46 %, which is expected because of the introduction of

defects [66].
The stress vs. defect density of the carbon nanotube was then plotted
again to observe the initial change in the properties when a single defect
Fig. 7. Stress-Strain Relationship of a single-vacancy defect wavy CNT. In
was introduced. Then, various defects were generated at random loca­
contrast to defect-free CNTs (as seen in Fig. 6), the stress-strain curve of the
tions at the calculated defect densities. Summary of the results is listed in single-vacancy defect wavy CNT does not exhibit a gradual increase. Instead, it
Table 3. shows a distinct sudden bond elongation characteristic.
It was noticed that the relationship between the defect density and
the CNT tensile strength is inversely proportional. In other words, an
Finally, a specific relationship was established between the tensile
increase in defect density results in a decrease in tensile strength, as
strain of CNTs, and the strain energy (eV) generated at various tem­
shown in Fig. 8a, which is also consistent with the relationship estab­
peratures. This relationship compares the strain energy of defective
lished by Rafiee and Pourazizi [52].
wavy CNTs at different temperatures. Establishing this relationship

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A.B.A. Tahhan et al. Nano Trends 3 (2023) 100016

Table 3 4. Conclusions
Study results of several defected curvy CNTs based on defect density (D) at a
constant waviness ratio w =0.025. Carbon nanotubes are reliable high-quality reinforcements for
Sample Ultimate Tensile Strength Defect Density No. of atoms nanocomposite applications. This has been highlighted by the vast
no. (GPa) (D) removed amount of research and experimentation performed on it as a pristine
1 58.6 0.044 46 structure. However, as several experimental studies have reported,
2 50.5 0.051 54 various fabrication and growth mechanisms and the geometry of the
3 46.6 0.060 63 nanotubes cause them to adopt a wavy or curved form. Furthermore, this
4 43.9 0.069 72
wavy formation induces several defects in the carbon nanotube struc­
5 42.3 0.070 79
6 40.1 0.076 83 ture. This study showed that it is essential to analyze the combined ef­
7 22.9 0.10 144 fects of waviness and defects on the performance of straight and wavy
CNTs because the mechanical strength of the CNT structure is reduced
when these two factors are introduced.
allows further understanding of how defects influence the energy release Quantitatively, the Straight carbon nanotube yielded a higher Ten­
of carbon nanotubes. The relationship shown in Fig. 9 suggests a sudden sile Strength in the range of 81.9 – 122.7 GPa and a Young’s Modulus of
energy peak at the ultimate tensile strain of the CNT. It was also 0.335-0.557 TPa. On the other hand, the introduction of waviness along
observed that the increase in temperature resulted in a decrease in the the axis of the CNT induced weakness where the strength value dropped
strain energy, as the defected CNT peaked at approximately 830 eV at to a range between 47.8 and 89.9 GPa, and a Young’s Modulus of 0.217 –
300 K and then significantly decreased at 900 K and 1500 K. However, a 0.408 GPa. In Table 3, Certain irregularities are observed in the results.
clear distinction is yet to be drawn through experimental analysis.
This peak energy can be explained by the release of stored energy at
the fracture points. The graph relationship agrees with the relationship
obtained by Wei et al. [67], where multiple transitions between states of
carbon nanotube at increasing temperatures lead to a collective kinetic
activation of the CNTs strained beyond their elastic limit. Furthermore,
the yield strain was defined as a function of the temperature and strain
rate, as shown in Eq. (4) [67].
EV KB T ϵ̇
∈Y = + ln (4)
VK VK nsite ϵ̇˙ 0

where ϵ̇ is the strain rate, EV is the adequate activation energy, and ϵ̇˙ 0 is a
constant related to the vibration of CNT atoms. In the above relation­
ship, the right-hand term highlights the contribution of sufficient acti­
vation energy to the yield strain. Thus, highlighting the required energy
barrier at which the CNT needs to overcome during thermally activated
processes. Additionally, from the second part of the RHS of the above
relationship, it is observed that elevated temperature promotes faster
deformation process. Therefore, reducing the yield strain. Understand­
ing the above relationship which relates temperature, strain rate, and
yield strain provides valuable insights into the optimal design of CNTs
with tailored characteristics for specific applications. Future work can
Fig. 9. Strain Energy of wavy CNT with single-vacancy defect at varying
focus on the influence of varying the parameters presented in Eq. (4) to
temperatures.
further understand the mechanical response of CNTs.

Fig. 8. (a) Ultimate Tensile strength of defective CNTs as a function of defect density (b) OVITO visualization of extremely defect CNT Samples i.e., No. 5 and No.6
from Table 3.

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A.B.A. Tahhan et al.
However, this can be attributed to randomly located vacancy defects
compared with when the defect was manually placed in a specific re­
gion. Additionally, in this work, the analysis of vacancy defects in
SWCNTs was conducted at higher defect densities than typically
observed, which allowed for a clearer understanding of the threshold at
which vacancy defects can be induced without compromising the me­
chanical strength of the nanotubes. Normally, defect densities in
SWCNTs range between 1 and 3%. However, by examining the effects at
larger defect densities, we aimed to explore the limits and assess the
extent to which the mechanical properties of SWCNTs can be preserved
in the presence of vacancies. Finally, the strain energies of the defect-
free and defective carbon nanotube samples were analyzed. It was
observed that an increase in the temperature caused a lower strain en­
ergy in the elongation phase.
Declaration of Competing Interest
The authors declare that they have no known competing financial
interests or personal relationships that could have appeared to influence
the work reported in this paper.
Acknowledgement
ADU author acknowledges financial support from Abu Dhabi Uni­
versity’s Office of Research and Sponsored Programs. Grant number:
19300791.
References
[1] S. Iijima, T. Ichihashi, Single-shell carbon nanotubes of 1-nm diameter, Nature 363
(1993) 603–605, https://doi.org/10.1038/363603a0.
[2] A. Eatemadi, H. Daraee, H. Karimkhanloo, M. Kouhi, N. Zarghami, A. Akbarzadeh,
M. Abasi, Y. Hanifehpour, S.W. Joo, Carbon nanotubes: properties, synthesis,
purification, and medical applications, Nanoscale Res. Lett. 9 (2014) 1–13, https://
doi.org/10.1186/1556-276X-9-393/TABLES/6.
[3] N. Gupta, S.M. Gupta, S.K. Sharma, Carbon nanotubes: synthesis, properties and
engineering applications, Carbon Lett. 29 (2019) 419–447, https://doi.org/
10.1007/s42823-019-00068-2.
[4] L.T. Govindaraman, A. Arjunan, A. Baroutaji, J. Robinson, M. Ramadan, A.
G. Olabi, Nanomaterials theory and applications, Encycl. Smart Mater. (2022)
302–314, https://doi.org/10.1016/B978-0-12-815732-9.00116-9.
[5] S. Ramaprabhu, Welcome to the graphene, Graphene 1 (2013), https://doi.org/
10.1166/graph.2013.1001.
[6] E.L. Ivchenko, B. Spivak, Chirality effects in carbon nanotubes, Phys. Rev. B
Condens. Matter Mater. Phys. 66 (2002), https://doi.org/10.1103/
PhysRevB.66.155404.
[7] S.M. Barlow, R. Raval, Complex organic molecules at metal surfaces: bonding,
organisation and chirality, Surf. Sci. Rep. 50 (2003), https://doi.org/10.1016/
S0167-5729(03)00015-3.
[8] Y. Chen, J. Yu, Growth direction control of aligned carbon nanotubes, Carbon 43
(2005), https://doi.org/10.1016/j.carbon.2005.07.015. N Y.
[9] N. Saifuddin, A.Z. Raziah, A.R. Junizah, Carbon nanotubes: a review on structure
and their interaction with proteins, J. Chem. (2013), https://doi.org/10.1155/
2013/676815.
[10] M.S. Dresselhaus, Y.M. Lin, O. Rabin, A. Jorio, A.G. Souza Filho, M.A. Pimenta,
R. Saito, G.G. Samsonidze, G. Dresselhaus, Nanowires and nanotubes, Mater. Sci.
Eng. C 23 (2003), https://doi.org/10.1016/S0928-4931(02)00240-0.
[11] J.P. Lu, Elastic properties of carbon nanotubes and nanoropes, Phys. Rev. Lett. 79
(1997), https://doi.org/10.1103/PhysRevLett.79.1297.
[12] R. Dubey, D. Dutta, A. Sarkar, P. Chattopadhyay, Functionalized carbon nanotubes:
synthesis, properties and applications in water purification, drug delivery, and
material and biomedical sciences, Nanoscale Adv. 3 (2021), https://doi.org/
10.1039/d1na00293g.
[13] K.S. Ibrahim, Carbon nanotubes-properties and applications: a review, Carbon Lett.
14 (2013), https://doi.org/10.5714/cl.2013.14.3.131.
[14] V. Vijayaraghavan, C.H. Wong, Nanomechanics of single walled carbon nanotube
with water interactions under axial tension by using molecular dynamics
simulation, Comput. Mater. Sci. 79 (2013), https://doi.org/10.1016/j.
commatsci.2013.06.013.
[15] P. Kaspar, D. Sobola, K. Částková, R. Dallaev, E. Šťastná, P. Sedlák, A. Knápek,
T. Trčka, V. Holcman, Case study of polyvinylidene fluoride doping by carbon
nanotubes, Materials 14 (2021), https://doi.org/10.3390/ma14061428.
[16] N.M. Pugno, On the strength of the carbon nanotube-based space elevator cable:
from nanomechanics to megamechanics, J. Phys. Condens. Matter 18 (2006),
https://doi.org/10.1088/0953-8984/18/33/S14.
8
Nano Trends 3 (2023) 100016
[17] R. Oriňáková, A. Oriňák, Recent applications of carbon nanotubes in hydrogen
production and storage, Fuel 90 (2011), https://doi.org/10.1016/j.
fuel.2011.06.051.
[18] M. Mahmoud, M. Ramadan, K. Pullen, M.A. Abdelkareem, A.H. Alami, A.G. Olabi,
S. Naher, Using nanoparticles for thermal enhancement of phase change materials,
Encycl. Smart Mater. (2022) 281–287, https://doi.org/10.1016/B978-0-12-
815732-900111-X.
[19] A.G. Olabi, T. Wilberforce, K. Elsaid, E.T. Sayed, M. Ramadan, S.M. Atiqure
Rahman, M.A. Abdelkareem, Recent progress on Carbon-based nanomaterial for
phase change materials: prospects and challenges, Therm. Sci. Eng. Prog. 23
(2021), 100920, https://doi.org/10.1016/J.TSEP.2021.100920.
[20] H. Mamat, M. Ramadan, Nanofluids: thermal conductivity and applications,
Encycl. Smart Mater. (2022) 288–296, https://doi.org/10.1016/B978-0-12-
815732-9.00141-8.
[21] L. Chico, V.H. Crespi, L.X. Benedict, S.G. Louie, M.L. Cohen, Pure carbon nanoscale
devices: nanotube heterojunctions, Phys. Rev. Lett. 76 (1996), https://doi.org/
10.1103/PhysRevLett.76.971.
[22] P.M. Ajayan, T.W. Ebbesen, Nanometre-size tubes of carbon, Rep. Prog. Phys. 60
(1997), https://doi.org/10.1088/0034-4885/60/10/001.
[23] R.E. Smalley, ChemInform abstract: crystalline ropes of metallic carbon nanotubes,
ChemInform 30 (2010), https://doi.org/10.1002/chin.199921269.
[24] M. Vögele, J. Köfinger, G. Hummer, Molecular dynamics simulations of carbon
nanotube porins in lipid bilayers, Faraday Discuss. 209 (2018), https://doi.org/
10.1039/c8fd00011e.
[25] K. Talukdar, A.K. Mitra, Molecular dynamics simulation of elastic properties and
fracture behavior of single wall carbon nanotubes with vacancy and stone-wales
defect, Adv. Compos. Mater. 20 (2011), https://doi.org/10.1163/
092430410X504189.
[26] S.K. Deb Nath, S.G. Kim, Study of the nanomechanics of CNTs under tension by
molecular dynamics simulation using different potentials, ISRN Condens. Matter
Phys. 2014 (2014) 1–18, https://doi.org/10.1155/2014/606017.
[27] B. Coto, I. Antia, M. Blanco, I. Martinez-De-Arenaza, E. Meaurio, J. Barriga, J.
R. Sarasua, Molecular dynamics study of the influence of functionalization on the
elastic properties of single and multiwall carbon nanotubes, Comput. Mater. Sci. 50
(2011) 3417–3424, https://doi.org/10.1016/J.COMMATSCI.2011.07.003.
[28] R.D. Bradshaw, F.T. Fisher, L.C. Brinson, Fiber waviness in nanotube-reinforced
polymer composites–II: modeling via numerical approximation of the dilute strain
concentration tensor, Compos. Sci. Technol. 63 (2003) 1705–1722, https://doi.
org/10.1016/S0266-3538(03)00070-8.
[29] F.T. Fisher, R.D. Bradshaw, L.C. Brinson, Effects of nanotube waviness on the
modulus of nanotube-reinforced polymers, Appl. Phys. Lett. 80 (2002) 4647,
https://doi.org/10.1063/1.1487900.
[30] A.B. Al Tahhan, M. Alkhedher, A.H.I. Mourad, M. Ramadan, M.A. Shehadeh,
Molecular Dynamics study on buckling behavior of vertically aligned carbon
nanotube (VACNT) bundles with characterized waviness, Comput. Mater. Sci. 228
(2023), 112346, https://doi.org/10.1016/J.COMMATSCI.2023.112346.
[31] M. Al-Khedher, C. Pezeshki, J. McHale, F. Knorr, Adaptive neuro-fuzzy modeling of
mechanical behavior for vertically aligned carbon nanotube turfs, J. Mater. Sci.
Technol. 27 (2011) 301–308, https://doi.org/10.1016/S1005-0302(11)60066-2.
[32] M.A. Al-Khedher, C. Pezeshki, J.L. McHale, F.J. Knorr, Quality classification via
Raman identification and SEM analysis of carbon nanotube bundles using artificial
neural networks, Nanotechnology 18 (2007), 355703, https://doi.org/10.1088/
0957-4484/18/35/355703.
[33] V.N. Popov, Curvature effects on the structural, electronic and optical properties of
isolated single-walled carbon nanotubes within a symmetry-adapted non-
orthogonal tight-binding model, New J. Phys. 6 (2004), https://doi.org/10.1088/
1367-2630/6/1/017.
[34] M. Brcic, M. Canadija, J. Brnic, Influence of waviness and vacancy defects on
carbon nanotubes properties, Procedia Eng. 100 (2015) 213–219, https://doi.org/
10.1016/J.PROENG.2015.01.360.
[35] R. Rafiee, Influence of carbon nanotube waviness on the stiffness reduction of
CNT/polymer composites, Compos. Struct. 97 (2013), https://doi.org/10.1016/j.
compstruct.2012.10.028.
[36] I.Y. Stein, B.L. Wardle, Influence of waviness on the elastic properties of aligned
carbon nanotube polymer matrix nanocomposites, in: Proceedings of the 57th
AIAA/ASCE/AHS/ASC Structures, Structural Dynamics, and Materials Conference,
2015, https://doi.org/10.2514/6.2016-0151.
[37] Y. Inoue, K. Kakihata, Y. Hirono, T. Horie, A. Ishida, H. Mimura, One-step grown
aligned bulk carbon nanotubes by chloride mediated chemical vapor deposition,
Appl. Phys. Lett. 92 (2008), https://doi.org/10.1063/1.2937082.
[38] S. Zhang, S.L. Mielke, R. Khare, D. Troya, R.S. Ruoff, G.C. Schatz, T. Belytschko,
Mechanics of defects in carbon nanotubes: atomistic and multiscale simulations,
Phys. Rev. B 71 (2005), 115403, https://doi.org/10.1103/PhysRevB.71.115403.
[39] K. Sharma, K.K. Saxena, M. Shukla, Effect of multiple stone-wales and vacancy
defects on the mechanical behavior of carbon nanotubes using molecular
dynamics, Procedia Eng 38 (2012) 3373–3380, https://doi.org/10.1016/J.
PROENG.2012.06.390.
[40] Y. Yao, Z. Li, C.P. Wong, Quality control of vertically aligned carbon nanotubes
grown by chemical vapor deposition, IEEE Trans. Compon. Packag. Manuf.
Technol. 3 (2013), https://doi.org/10.1109/TCPMT.2013.2278174.
[41] K.I. Tserpes, P. Papanikos, The effect of Stone-Wales defect on the tensile behavior
and fracture of single-walled carbon nanotubes, Compos. Struct. 79 (2007),
https://doi.org/10.1016/j.compstruct.2006.02.020.
[42] M. Sammalkorpi, A. Krasheninnikov, A. Kuronen, K. Nordlund, K. Kaski,
Mechanical properties of carbon nanotubes with vacancies and related defects,
A.B.A. Tahhan et al.
Phys. Rev. B Condens. Matter Mater. Phys. 70 (2004), https://doi.org/10.1103/
PhysRevB.70.245416.
[43] K. Shirasu, G. Yamamoto, T. Hashida, How do the mechanical properties of carbon
nanotubes increase? An experimental evaluation and modeling of the engineering
tensile strength of individual carbon nanotubes, Mater. Res. Express 6 (2019),
https://doi.org/10.1088/2053-1591/ab069f.
[44] F. Banhart, Irradiation effects in carbon nanostructures, Rep. Prog. Phys. 62
(1999), https://doi.org/10.1088/0034-4885/62/8/201.
[45] S. Iijima, T. Ichihashi, Y. Ando, Pentagons, heptagons and negative curvature in
graphite microtubule growth, Nature 356 (1992), https://doi.org/10.1038/
356776a0.
[46] M.S. Wang, D. Golberg, Y. Bando, Tensile tests on individual single-walled carbon
nanotubes: linking nanotube strength with its defects, Adv. Mater. 22 (2010),
https://doi.org/10.1002/adma.201001463.
[47] M. Freitag, A.T. Johnson, S.V. Kalinin, D.A. Bonnell, Role of single defects in
electronic transport through carbon nanotube field-effect transistors, Phys. Rev.
Lett. 89 (2002), https://doi.org/10.1103/PhysRevLett.89.216801.
[48] S. Ogata, Y. Hanao, Y. Shibutani, Molecular dynamics study of thermal
conductivity of single-walled carbon nanotube with Stone-Wales defects, Zairyo/J.
Soc. Mater. Sci. Jpn. 55 (2006), https://doi.org/10.2472/jsms.55.754.
[49] M. Ouyang, J.L. Huang, C.L. Cheung, C.M. Lieber, Atomically resolved single-
walled carbon nanotube intramolecular junctions, Science 291 (2001), https://doi.
org/10.1126/science.291.5501.97.
[50] B.L. Eyre, Properties of atomic defects in metals, in: Proceedings of the
International Conference on the Properties of Atomic Defects in Metals 30, 1979,
p. 31, https://doi.org/10.1088/0031-9112/30/1/033. Argonne Illinois, Physics
Bulletin.
[51] S.I. Kundalwal, V. Choyal, Transversely isotropic elastic properties of carbon
nanotubes containing vacancy defects using MD, Acta Mech. 229 (2018)
2571–2584, https://doi.org/10.1007/S00707-018-2123-5.
[52] R. Rafiee, R. Pourazizi, Evaluating the influence of defects on the young’s modulus
of carbon nanotubes using stochastic modeling, Mater. Res. 17 (2014) 758–766,
https://doi.org/10.1590/S1516-14392014005000071.
[53] E. Mohammadpour, M. Awang, Predicting the nonlinear tensile behavior of carbon
nanotubes using finite element simulation, Appl. Phys. A 104 (2011) 609–614,
https://doi.org/10.1007/S00339-011-6385-1.
[54] H.C. Cheng, Y.C. Hsu, W.H. Chen, The influence of structural defect on mechanical
properties and fracture behaviors of carbon nanotubes, Comput. Mater. Contin. 11
(2009) 127–146, https://doi.org/10.3970/cmc.2009.011.127.
[55] E. Kaxiras, K.C. Pandey, Energetics of defects and diffusion mechanisms in
graphite, Phys. Rev. Lett. 61 (1988) 2693, https://doi.org/10.1103/
PhysRevLett.61.2693.
Nano Trends 3 (2023) 100016
[56] M. Zhang, K.R. Atkinson, R.H. Baughman, Multifunctional carbon nanotube yarns
by downsizing an ancient technology, Science 306 (2004), https://doi.org/
10.1126/science.1104276.
[57] S.Y. Jeon, D. Kwon, W.R. Yu, Tension-induced twist of twist-spun carbon nanotube
yarns and its effect on their torsional behavior, Sci. Rep. 8 (2018), https://doi.org/
10.1038/s41598-018-24458-0.
[58] J. Ghanbari, R. Naghdabadi, Multiscale nonlinear constitutive modeling of carbon
nanostructures based on interatomic potentials, Comput. Mater. Contin. 10 (2009)
41–64, https://doi.org/10.3970/cmc.2009.010.041.
[59] H. Chávez Thielemann, A. Cardellini, M. Fasano, L. Bergamasco, M. Alberghini,
G. Ciorra, E. Chiavazzo, P. Asinari, From GROMACS to LAMMPS: GRO2LAM,
J. Mol. Model. 25 (2019), https://doi.org/10.1007/s00894-019-4011-x.
[60] B.R. Brooks, R.E. Bruccoleri, B.D. Olafson, D.J. States, S. Swaminathan, M. Karplus,
CHARMM: a program for macromolecular energy, minimization, and dynamics
calculations, J. Comput. Chem. 4 (1983), https://doi.org/10.1002/jcc.540040211.
[61] G.P. Matthews, Molecular dynamics simulator, J. Chem. Educ. 70 (1993) 387,
https://doi.org/10.1021/ed070p387.2.
[62] Y.R. Jeng, P.C. Tsai, G.Z. Huang, I.L. Chang, An investigation into the mechanical
behavior of single-walled carbon nanotubes under uniaxial tension using molecular
statics and molecular dynamics simulations, Comput. Mater. Contin. 11 (2009)
109–126, https://doi.org/10.3970/cmc.2009.011.109.
[63] E. Mohammadpour, M. Awang, Nonlinear finite-element modeling of graphene and
single- and multi-walled carbon nanotubes under axial tension, Appl. Phys. A
Mater. Sci. Process. 106 (2012), https://doi.org/10.1007/s00339-011-6625-4.
[64] N.R. Raravikar, P. Keblinski, A.M. Rao, M.S. Dresselhaus, L.S. Schadler, P.
M. Ajayan, Temperature dependence of radial breathing mode Raman frequency of
single-walled carbon nanotubes, Phys. Rev. B Condens. Matter Mater. Phys. 66
(2002), https://doi.org/10.1103/PhysRevB.66.235424.
[65] G. Dereli, B. Süngü, Temperature dependence of the tensile properties of single-
walled carbon nanotubes: O (N) tight-binding molecular-dynamics simulations,
Phys. Rev. B Condens. Matter Mater. Phys. 75 (2007), https://doi.org/10.1103/
PhysRevB.75.184104.
[66] K. Shirasu, S. Kitayama, F. Liu, G. Yamamoto, T. Hashida, Molecular dynamics
simulations and theoretical model for engineering tensile properties of single-and
multi-walled carbon nanotubes, Nanomaterials 11 (2021) 795, https://doi.org/
10.3390/NANO11030795.
[67] C. Wei, K. Cho, D. Srivastava, Tensile strength of carbon nanotubes under realistic
temperature and strain rate, Phys. Rev. B Condens. Matter Mater. Phys. 67 (2003),
https://doi.org/10.1103/PhysRevB.67.115407.