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

6 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

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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