An In-silico Simulation Study on Size-dependent Electroelastic Properties of Hexagonal Boron Nitride Nanotubes

In this study, a molecular dynamics simulation study was performed to investigate the size -dependent electroelastic properties of single -walled boron nitride nanotubes(BNNT). To describe the elasticity and polarization of BNNT under mechanical loading, the Tersoff potential model and rigid ion approximation were adopted. For the prediction of piezoelectric constants and Young's modulus of BNNTs, piezoelectric constitutive equations based on the Maxwell's equation were used to calculate the strain -electric displacement and strain -stress relationships. It was found that the piezoelectric constants of BNNTs gradually decreases as the radius of the tubes increases showing a nonnegligible size effect. On the other hand, the elastic constants of the BNNTs showed opposites trends according to the equivalent geometrical assumption of the tubular structures. To establish the structure -property relationships, localized configurational change of the primarily bonded B -N bonded topology was investigated in detail to elucidate the BNNT curvature dependent elasticity.