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

Mohammad Salavati, Hamid Ghasemi, Timon Rabczuk

    Research output: Contribution to journalArticlepeer-review

    24 Citations (Scopus)

    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.

    Original languageEnglish
    Pages (from-to)460-465
    Number of pages6
    JournalComputational Materials Science
    Volume149
    DOIs
    Publication statusPublished - 2018 Jun 15

    Keywords

    • BNNT
    • Bond potential energy
    • Boron Nitride Nanotube
    • Force field
    • Molecular mechanics
    • Piezoelectric beam

    ASJC Scopus subject areas

    • General Computer Science
    • General Chemistry
    • General Materials Science
    • Mechanics of Materials
    • General Physics and Astronomy
    • Computational Mathematics

    Fingerprint

    Dive into the research topics of 'Electromechanical properties of Boron Nitride Nanotube: Atomistic bond potential and equivalent mechanical energy approach'. Together they form a unique fingerprint.

    Cite this