Tensile characteristics of boron nanotubes by using reactive molecular dynamics simulations


Caliskan E., Kırca M.

COMPUTATIONAL MATERIALS SCIENCE, vol.209, 2022 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 209
  • Publication Date: 2022
  • Doi Number: 10.1016/j.commatsci.2022.111368
  • Title of Journal : COMPUTATIONAL MATERIALS SCIENCE
  • Keywords: Boron Nanotubes, Molecular Dynamics, Mechanical Properties, FORCE-FIELD, ELECTRONIC-PROPERTIES, ATOMIC-STRUCTURE, AB-INITIO, BOROPHENE, REAXFF

Abstract

In this study, the mechanical behavior of BNTs with distinct morphologies subjected to tensile loading is investigated through reactive molecular dynamics simulations. For this purpose, atomistic models of eight different BNT morphologies with zigzag and armchair configurations are generated to be utilized in tensile testing. Furthermore, a reactive force field, namely ReaxFF, allowing continuous bond formation/breaking, is employed in MD simulations to conduct more realistic tensile simulations. Simulation results indicate that ReaxFF potential can represent key structural properties of BNTs, such as surface buckling and elliptic cross-section. Furthermore, it is demonstrated that Young's modulus and tensile strength of BNT structures highly depend on the vacancy ratio. In this regard, empirical formulae for Young's moduli and tensile strength of BNTs with non-zero vacancy ratios are proposed based on the BNT structure with zero vacancies (i.e., 2-pmmn). According to the overall results, it can be underlined that BNTs, which have comparable mechanical proper -ties with carbon nanotubes, can be considered as an ideal analog of carbon nanotubes in diverse applications, including nanocomposites and nanoelectromechanical systems.