Molecular Dynamics Simulation of Carbon and Boron Nitride nanotubes: Tensile and Compressive Behavior

Bedi, Deepa; Sharma, Archana; Sharma, Sumit; Tiwari, Sanjay

doi:10.1088/1757-899x/1248/1/012101

Cited by 5 publications

(4 citation statements)

References 25 publications

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“…The interatomic interactions among carbon, nitrogen, and boron atoms within the nanotubes were evaluated using the Tersoff potential [47]. It is noteworthy that the Tersoff potential has been successfully applied in previous research to predict the properties of these structures [17,48,49].…”

Section: Methodsmentioning

confidence: 99%

Enhancing piezoelectric performance of CNTs through B and N substitution under combined mechanical loads: insights from MD simulations

Luhadiya,

Kundalwal

2024

Nanotechnology

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The piezoelectric properties of carbon nanotubes (CNTs) doped with boron (B) and nitrogen (N) were studied using the classical molecular dynamics (MD) simulation software package Large Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS). The interactions among the nanotube atoms C, N, and B were calculated using the Tersoff potential. MD simulations were performed to observe the changes in the piezoelectric coefficient of the doped CNTs under loading conditions like tension, torsion, and a combination of both. We considered a wide range of chirality to determine the influence of structural variation on the piezoelectric effect. The study revealed that B-CNTs exhibit superior piezoelectric coefficients compared to N-CNTs, indicating the significant role of dopant type. Moreover, under tensile loading, zigzag-oriented B-CNTs showed higher piezoelectric coefficients with a maximum e33 = 0.2441 C/m2, whereas under torsional loading, armchair-oriented B-CNTs showed enhanced response with a maximum e36 = 0.0564 C/m2. A notable observation was that under combined loading conditions (tensile and torsional), the piezoelectric behavior of the B-CNTs was dependent on the nanotube’s chirality and did not yield a linear additive response. The polarization induced under combined loading in most doped CNTs is significantly higher than the sum of polarization generated under individual tensile and torsional loading conditions. This behavior suggests that the overall piezoelectric effect under combined loading can be enhanced, which emphasizes the need for an approach to optimize the mechanical loading condition. The results showcase the potential of B-/N-CNTs to be engineered for efficient performance by demonstrating that tailored mechanical loading can enhance the piezoelectric responses in doped CNTs, opening a pathway for highly functional and efficient nanoscale piezoelectric devices.

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Section: Methodsmentioning

confidence: 99%

Enhancing piezoelectric performance of CNTs through B and N substitution under combined mechanical loads: insights from MD simulations

Luhadiya,

Kundalwal

2024

Nanotechnology

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“…It is noteworthy that in addition to gas pressure, there are some differences between the LAMMPS-simulated vacuum and the real vacuum, including gravity, gas composition, magnetic vector field, and charge accumulation. , Kang et al reported that gravity is several orders of magnitude smaller than van der Waals forces at the microscale, so the influence of gravity can be ignored in the process. In relevant MD studies and experiments, − the gas composition, magnetic vector field, and charge accumulation are also not regarded as the primary controlling factors for studying the mechanical properties of materials. Hereby, the simplifications made in this study for simulating the vacuum environment are reasonable.…”

Section: Methodsmentioning

confidence: 99%

Microscale Normal Compression Behaviors of Clay Aggregates: A Coarse-Grained Molecular Dynamics Study

Tong,

Yu,

Wang

et al. 2024

Langmuir

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Given the limitations of micromechanical experiments and molecular dynamics simulations, the normal compression process of clay aggregates was simulated under different vertical pressures (P), numbers of particles, loading methods, and environments by a Gay−Berne potential model. On the basis of the variations of particle orientation and the distribution of stacks, the evolution of deformation and stresses was elucidated. The results showed that the effects of the pressure level and loading environment on the deformation were significant. In the range of 0.1−10 MPa, the changes in the void ratio were essentially the evolution of the distribution of stacks determined by attractive short-range van der Waals interactions. The deformation under constant pressure was larger than that under step loading. Because the interactions between clay particles were mainly controlled by mechanical force when in the range of 40−100 MPa, the void ratios under various loading conditions were consistent. It was also found that changes in three-dimensional stresses during compression were dependent on those of the distribution of stacks. In the vacuum environment, owing to the lateral movement of interlocked small stacks, the horizontal stress decreased. The lateral pressure coefficients (k) were greater in an atmospheric environment because the anisotropic particle orientation was relatively less obvious. In the range of 10−100 MPa, when the loading path became longer, k was similar in vacuum but became smaller in an atmosphere. If the initial loading pressure was increased, the number of large stacks sharply increased and the anisotropy was significant in a vacuum environment, which was less prone to lateral expansion. In contrast, more consistent particle arrangements were maintained in an atmosphere. This work will be conducive to explaining experimental observations of long-term ripening.

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“…Most of the performed studies on BNNTs have been done in domains of the mechanical [21][22][23], thermal [24], optical [25], and electrical [24] attributes. Regarding mechanical features, Young's modulus and tensile strength were reported to be equal to 0.72-1.3 TPa and 33 GPa, respectively [21][22][23]. Thermal stability and conductivity of BNNT have been obtained to 1073-1173 K and 180-300 W mK −1 , respectively [24].…”

Section: Introductionmentioning

confidence: 99%

The effects of physical morphologies and strain rate on piezoelectric potential of boron nitride nanotubes: a molecular dynamics simulation

Ghashami,

Moghimi Zand,

Mahnama

et al. 2024

Nanotechnology

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The growing demand for self-powered systems and the slow progress in energy storage devices have led to the emergence of piezoelectric materials as a promising solution for energy harvesting. This study aims to investigate the effects of chirality, length, and strain rate on the piezoelectric potential of BNNTs through molecular dynamics simulation. Accurate data and guidance are provided to explain the piezoelectricity of chiral nanotubes, as the piezoelectric potentials of these nanotubes have previously remained unclear. The present study focuses on calculating the effect of these parameters based on the atomic model. The observed results stem from the frequencies and internal deformations, as the axial frequencies and deformations exhibit more substantial modifications compared to transverse directions. The piezoelectricity was found to depend on chirality, with the order of BNNT piezoelectricity sufficiency being in the sequence of zigzag > chirality > armchair configurations. The length of the BNNTs was also found to influence piezoelectricity, while the strain rate had no effect. The results also indicate that BNNTs can generate power in the milliwatts range, which is adequate for low-power electronic devices and IoT applications. This research provides valuable insights into the piezoelectricity of chiral nanotubes and offers guidance for designing efficient energy harvesting devices.

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Molecular Dynamics Simulation of Carbon and Boron Nitride nanotubes: Tensile and Compressive Behavior

Cited by 5 publications

References 25 publications

Enhancing piezoelectric performance of CNTs through B and N substitution under combined mechanical loads: insights from MD simulations

Enhancing piezoelectric performance of CNTs through B and N substitution under combined mechanical loads: insights from MD simulations

Microscale Normal Compression Behaviors of Clay Aggregates: A Coarse-Grained Molecular Dynamics Study

The effects of physical morphologies and strain rate on piezoelectric potential of boron nitride nanotubes: a molecular dynamics simulation

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