Atomistic modelling of electromechanical response of boron nitride nanotubes under buckling

Abstract

Buckling is the major failure modes of boron nitride nanotube, piezoelectricity in nanotubes significantly affected by an electric field. In this work, boron nitride nanotube (BNNTs) is taken as an example to investigate issues based on molecular dynamics simulation. Three-body tersoff potential force field is used to see buckling effect and piezoelectric response of BNNTs.Furtherto formulate the piezoelectric coefficient of boron nitride nanotubes integrated computational method is used in this method for formulation of mathematical relationship genetic programming and molecular dynamics simulation is used for the piezoelectric coefficient of BNNTs.The results show that critical buckling is majorly affected by the electric field. In zigzag BNNTs increase in electric field buckling strain decreases and for armchair BNNTs increase in the electric field no significant change in buckling strain.For (0, 17) zigzag BNNTs piezoelectric coefficient 0.3125 C/m2 is reported. Our results reveal that the vacancy defect significantly influences the buckling stress and piezoelectric properties. by generating 1% random vacancies in BNNTs the buckling stress reduces to 59%, buckling strain reduces to 35%, and the piezoelectricity coefficient reduces to 11%. for stone-wales defect buckling stress in decreases but a change in piezoelectric coefficient is not significant. The results show that buckling can be controlled by applying the electric field.