Effect of aspects ratio on Young’s modulus of boron nitride nanotubes: A molecular dynamics study

On the Determination of Elastic Properties of Single-Walled Boron Nitride Nanotubes by Numerical Simulation

“…Figure 14 shows the results of the current shear modulus obtained for cases 2 and 5 as a function of the SWBNNT diameter, Dn, along with the results available in the literature (see also Table 8). Three trends were reported in the literature: (i) the shear modulus drastically decreases with nanotube diameter and then tends to stabilize when D n increases [21]; (ii) the shear modulus is almost constant through the whole range of The current Young's modulus evolutions as a function of the aspect ratio obtained for (10, 10) and (18,0) SWBNNTs, considering case 2 of the input parameters, are in satisfactory agreement with those reported by Choyal et al [23] and Salvati et al [30] for (10, 10) and (17, 0), and (20, 0) SWBNNTs, respectively, for L/D n > 8 (Figure 13a). Regarding Young's modulus evolution with the nanotube diameter, D n , two trends have been reported in the literature: (i) Young's modulus is almost constant over the range of SWBNNTs diameters [27,29,31,34]; and (ii) initially, Young's modulus increases and then it becomes almost stable for high values of D n [21,25,26] (see Figure 13b).…”

“…Similar to the studies focused on the mechanical characterization of CNTs, those regarding the BNNTs' mechanical behaviour are predominantly carried out resorting to theoretical (analytical and numerical) methods due to the high cost and high resource of experimental procedures at the nanoscale. As with carbon nanotubes, three classes of the theoretical approaches have been used to model and characterize the mechanical behaviour of BNNTs, namely, the atomistic approach, which comprises ab initio [20] and molecular dynamics (MD) [3,[21][22][23][24][25][26], the continuum mechanics (CM) approach [27,28] and the nanoscale continuum modelling (NCM) approach, also called molecular structural mechanics (MSM) [29][30][31][32][33][34][35][36]. Among the works in which atomistic modelling was used, the elastic properties of BNNTs were accessed with recourse to MD simulations using different analytical or empirical potential functions for describing the interactions between boron (B) and nitride (N) atoms in the nanotubes.…”

“…Among the works in which atomistic modelling was used, the elastic properties of BNNTs were accessed with recourse to MD simulations using different analytical or empirical potential functions for describing the interactions between boron (B) and nitride (N) atoms in the nanotubes. Choyal et al [23] performed MD simulations with Tersoff-Brenner (TB) potential to study the influence of the aspect ratio on the BNNTs' Young's modulus. Verma et al [21] used the TB potential with modified parameters to calculate the bending energy and, consequently, the Young's and shear moduli and the Poisson's ratio of BNNTs with different diameters.…”

Overview on the Evaluation of the Elastic Properties of Non-Carbon Nanotubes by Theoretical Approaches

“…Regarding the investigation of their mechanical behaviour, studies are at a relatively early stage, due to the complexity of accurately measuring the mechanical properties, whose study needs to be in-depth and diversified. With the exception of certain works dealing with the evaluation of the mechanical properties of boron nitride NTs (see, for example [31][32][33][34][35][36]), the other inorganic NTs have received noticeably less research attention [29,[37][38][39][40][41][42][43]. This lack of knowledge about the mechanical behaviour of N-CNTs is associated with difficulties in building robust and effective nanotube-based devices.…”

“…Moon et al [51], Setoodeh et al [52], Pan and Si [53] and Zhou et al [54], using MD simulations based on Tersoff potentials, studied mechanical properties, mechanical behaviour under axial compression, tensile behaviour, and elastic and melting properties of the SiCNTs, respectively. Choyal et al [31], Verma et al [55], Tao et al [56] and Ansary and Ajori [57] used MD with Tersoff-Brenner (TB) potential to describe the interactions between boron (B) and nitride (N) atoms, to clarify the effect of the aspect ratio on the Young's modulus, to evaluate the Young's and shear moduli and the Poisson's ratio, to calculate the Young's modulus, and to study vibrational behaviour of BNNTs, respectively. Wang et al [58] employed a MD approach, describing the interactions between gallium (Ga) and nitride (N) atoms by Stilliger-Weber potential, to model the mechanical behaviour of GaNNTs under combined tension and torsion and study their failure.…”