Electromechanical properties of Boron Nitride Nanotube: Atomistic bond potential and equivalent mechanical energy approach

• DOI: 10.1016/j.commatsci.2018.03.037
• Publication Date: 2018-04-09T10:24:43Z
• Authors: Mohammad Salavati; Hamid Ghasemi; Timon Rabczuk
• Keywords: Zigzag; Force Field; Chirality

Abstract We present a molecular mechanics-based approach to model the isolated zigzag BNNTs bonds by an (energy-)equivalent piezoelectric beam element. The harmonic DREIDING force field is employed for bonded and nonbonded interatomic interactions. To investigate the effectiveness of the proposed method we predict the elastic modulus and piezoelectric coefficients of BNNTs and demonstrate good accuracy compared to quantum mechanics predictions. Subsequently, we study the influence of some input parameters such as the tube diameter, aspect ratio and chirality. Finally, our approach is validated by comparison to data from the literature.