Prediction of chirality- and size-dependent elastic properties of single-walled boron nitride nanotubes based on an accurate molecular mechanics model

Raman radial breathing mode frequency of boron nitride nanotubes with bounded uncertain material properties

“…Here r 1 = 0.144 nm is the average B-N bond length. The surface circumferential elastic modulus of (n, m) BNNT is obtained from a previously reported elastic modulus in [23].…”

“…Therefore, the symmetric in‐phase vibration of all atoms of the BNNT in the radial direction can be governed by [20] where w is the BNNT displacement along the radial direction, Y s is the surface circumferential elastic modulus of the tube which depends on the chirality and size of the nanotube, ρh = g/cm 2 [21] is the mass density per unit lateral area of the BNNT and R is the average radius of the BNNT and is given by [22] Here r 1 = 0.144 nm is the average B‐N bond length. The surface circumferential elastic modulus of ( n , m ) BNNT is obtained from a previously reported elastic modulus in [23]. where …”

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

“…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.…”

“…Salavati et al [30], Li and Chou [31] and Ansari et al [33] used the NCM/MSM approach, in which the B-N bond is replaced by the beam element, to study the buckling behaviour [33], elastic moduli and dynamic properties [31] and electromechanical properties [30] of BNNTs. Moreover, in another study, Ansari et al [34] used closed-formed analytical solutions based on a molecular mechanics model to assess the surface Young's modulus and Poisson's ratio of BNNTs. In the works of Jiang and Guo [32] and Genoese et al [35], based on the NCM/MSM approach, an analytical "stick-and-spring" model for single-walled BNNTs was used to evaluate their surface elastic moduli and Poisson s ratio.…”

Effective Mechanical Properties and Thickness Determination of Boron Nitride Nanosheets Using Molecular Dynamics Simulation

“…Other computational approaches, such as hybrid Tersoff-Brenner (T-B) [ 24 ] and continuum-lattice (C-L) [ 25 ] models, also reported similar results. Some computational studies also analysed the strength variation of boron nitride nanotubes (BNNTs) [ 26 ] and their strength comparison with carbon nanotubes or graphene [ 27 , 28 ]. Most of these studies reported the Young’s modulus and mechanical strength of BNNS by considering the wall thickness of BNNS to be around 3.3 to 3.4 Å.…”