Elastic moduli of boron nitride, aluminium nitride and gallium nitride nanotubes using second generation reactive empirical bond order potential

Abstract

Purpose -The purpose of this paper is to study elastic properties of III-V nitride nanotubes (NNTs) using second generation (REBO) potential. Design/methodology/approach -In the present research paper elastic properties of BN, AlN and GaN nanotubes have been investigated, using the second generation REBO potential by Brenner and co-workers, which is a bond order potential earlier used for carbon nanostructures successfully. In the present calculation, the same form of potential is used with adjusted parameters for h-BN, h-AlN and hGaN. In all these cases the authors have considered graphite like network and strongly polar nature of these atoms so electrostatic forces are expected to play an important role in determining elastic properties of these nanotubes. The authors generate the coordinates of nanotubes of different chirality's and size. Each and every structure thus generated is allowed to relax till the authors obtain minima of energy. The authors then apply the requisite compressions, elongations and twists to the structures and compute the elastic moduli. Young's Modulus, Shear Modulus and Poisson's ratio for single-walled armchair and zigzag tubes of different chirality's and size have been calculated. The computational results show the variation of Young's Modulus, Poisson's ratio and Shear Modulus for these NNTs with nanotube diameter. The results have been compared with available data, experimental as well as theoretical.Findings -The authors have calculated bond length, cohesive energy/bond, Strain energy, Young's Modulus, Shear Modulus and Poisson's ratio. Originality/value -To the best of the knowledge this work is the first attempt to study elastic properties of III-V NNTs using second generation REBO potential

Numerical Simulation of the Mechanical Behaviour of Boron Nitride Nanosheets and Nanotubes

“…The greatest differences of about 3.9, 4.5, and 5.8% are observed when E NT evaluated by (Eq. ( 16)) is compared with Young's modulus reported by Kumar et al [44], Li and Chou [48], and Santosh et al [42], respectively. The works of Santosh et al [42] and Kumar et al [44] both used MD simulation, with the difference in the way of describing the interatomic interactions in the h-BN lattice, force-constant method, and REBO potential, respectively.…”

“…( 16)) is compared with Young's modulus reported by Kumar et al [44], Li and Chou [48], and Santosh et al [42], respectively. The works of Santosh et al [42] and Kumar et al [44] both used MD simulation, with the difference in the way of describing the interatomic interactions in the h-BN lattice, force-constant method, and REBO potential, respectively. Li and Chou [48] investigated the elastic behaviour of the SWBNNTs within the framework of the NCM/MSM approach with beam elements to model the B-N bond, as in the present study, using only the other force field constants (see, Table 2).…”

“…Tao et al [43] performed MD simulation with Tersoff-Brenner (TB) potential, combining it with the finite element (FE) method to evaluate Young's modulus of BNNTs. Kumar et al [44] in their MD simulation study used a second-generation reactive empirical bond order (REBO) potential and evaluated the BNNTs Young's modulus. The use of the CM approach, which models the entire nanostructure as a continuum element, is not frequent in the literature.…”

cif2tube – Algorithm for constructing nanotube and nanoscroll models from crystallographic information files

“…Since the discovery of single-walled carbon nanotubes (SWCNTs) in 1992 [1] , nanotubes have been the subject of considerable interest, due to their one-dimensional microstructure and unique mechanical [2][3][4][5][6][7] , thermal [8][9][10] , electrical [11][12][13][14][15][16][17] , and mass transport properties [18,19] . Over the past two decades, SWCNTs have been implemented in a variety of applications, including sensors [20][21][22] , power generation systems, nanocomposite materials [23,24] , and molecular separation [19,25] .…”

Finite element investigation of the elastic modulus of concentric boron nitride and carbon multi-walled nanotubes

“…They showed that the elastic modulus of the BNNT reduces by exerting the external electrical field. Kumar et al [38] compared the elastic modulus of the BNNTs with aluminum nitride nanotubes (AlNNTs) and gallium nitride nanotubes (GaNNTs). The vibrational characteristics of single-layered boron nitride nanosheet (BNNS)/single-walled BNNT (SWBNNT) junctions were studied by Rouhi et al [39].…”