Tensile characteristics of boron nanotubes by using reactive molecular dynamics simulations


Caliskan E., Kırca M.

COMPUTATIONAL MATERIALS SCIENCE, vol.209, 2022 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 209
  • Publication Date: 2022
  • Doi Number: 10.1016/j.commatsci.2022.111368
  • Journal Name: COMPUTATIONAL MATERIALS SCIENCE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, PASCAL, Aerospace Database, Applied Science & Technology Source, Communication Abstracts, Computer & Applied Sciences, INSPEC, Metadex, Civil Engineering Abstracts
  • Keywords: Boron Nanotubes, Molecular Dynamics, Mechanical Properties, FORCE-FIELD, ELECTRONIC-PROPERTIES, ATOMIC-STRUCTURE, AB-INITIO, BOROPHENE, REAXFF
  • Istanbul Technical University Affiliated: Yes

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.