5TH International Congress on Technology - Engineering & Science - Kuala Lumpur - Malaysia (2018-02-01)

Investigation Of Mechanical Properties Of Borophene: A Molecular Dynamics Simulation Study

Boron atoms in the periodic table of elements can have sp2 hybridization because of their short covalent radius and therefore they can form in various allotropes such as 2D sheets, nanotubes, and fullerenes. For the first time, Z. A. Piazza et al. in 2014 [1] show that a boron cluster containing 36 atoms can form in a stable quasiplanar and named the nanosheets of boron as borophene similar to graphene. After that A. Mannix et al. [2] and B. Feng et al. [3] synthesis monolayer of boron sheets. In this research, we used classical molecular dynamics (MD) simulation to investigate mechanical properties of borophene (Fig. 1). All the simulations were performed using the LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) package [4]. The ReaxFF reactive force field have been used to calculate the interaction between boron atoms [5]. Tensile test performed in two directions to obtaind stress-strain diagram for borophene (Fig. 2). We have explored many of mechanical properties such as Young’s Modulus, ultimate tensile strength and fracture point using this diagram. The slope of initial region (elastic region) of stress-strain curve obtains Young’s modulus. The calculated Young’s modulus of borophene are 114 GPa.nm and 270 GPa.nm along zigzag and armchair directions respectively.
Jamal Davoodi, Nader Malih, Ali Noroozi