Tensile and Compressive Behaviours of a Boron Nitride Nanotube: Temperature Effects

Abstract

Temperature effects on tensile and compressive behaviours of an (8,8) boron nitride nanotube (BNNT) were investigated via the molecular dynamics (MD) simulations with the Tersoff potential parameters determined by fitting the MD simulations results to those obtained from the density functional theory calculations. The force-matching method was employed in the fitting process. It was noticed that the failure strain of the BNNT decreases from 33.9% at temperature of 50 K to 26.7% at temperature of 300 K and the critical buckling strain degrades from 5.46% to 3.98%. No obvious yielding occurs before the tensile failure of the BNNTs. A chain-like tensile failure mode was observed prior to complete breaking of the BNNT. In addition, when the BNNT was loaded beyond the critical buckling strain it behaves in a symmetrical buckling mode with a flat cross section near the middle of the BNNT.

Atomistic modeling of BN nanofillers for mechanical and thermal properties: a review

“…ref. 172), without any noticeable yielding, was reported in their computational work. Wei et al 184 examined and compared the behavior of CNTs and BNNTs subjected to tensile as well as compressive loading.…”

“…Simulations were performed with the help of the Tersoff potential 136 in combination with optimized parameters obtained from the work of Albe et al 151 It was also predicted in their computational model that BNNSs had lower bending rigidity as compared to that of graphene sheets. In 2010, Liao et al 172 investigated the effects of temperature on the tensile and compressive behavior of BNNTs. They performed MD simulations in conjunction with the Tersoff potential parameters proposed by them after fitting MD simulation results to the one obtained from density functional theory.…”

Machine Learning Potential for Hexagonal Boron Nitride Applied to Thermally and Mechanically Induced Rippling

“…Various force fields for hBN are available, including Tersoff-type potentials, − reactive force fields, − and potentials fitted to density functional theory (DFT) . Despite the valuable and excellent work on thermal and mechanical properties of hBN allotropes − based on these established models and notwithstanding their computational efficiency, none of them predicts the vibrational properties in good agreement with experiments as we learned in the course of this work. Thus, these models cannot be expected to give reliable results for our systems of interest.…”

Grain-size dependence of mechanical properties in polycrystalline boron-nitride: a computational study

“…Hexagonal boron nitride is an atomic lattice structure similar to graphene, but composed of the heterogeneous atoms boron and nitrogen in place of carbon. This material has been garnering attention at an unprecedented rate due to its noteworthy mechanical, [3][4][5][6] thermodynamic, [7][8][9] chemical, [10][11][12] and electronic 13,14 properties. The mechanical stability combined with h-BN's natural sliding has endowed its fantastical applications in bulk lubrication for decades; however with the explosive growth of interest in many disparate 2D materials, 15 focus has shifted towards the applicability of h-BN at the nano-level, such as an insulator used as a foil to the conductor graphene, 16 a spin-filter for spintronic devices, 14,17,18 and a nanoscale filler as a strengthening component in ceramic composite materials.…”