Mechanical behavior of planar β-borophene under different loadings: Insights from molecular dynamics simulations

Abstract

Borophene, a two-dimensional (2D) nanomaterial composed of boron, exhibits remarkable mechanical properties and anisotropic structural characteristics, making it a promising candidate for advanced applications in flexible electronics, energy storage, and nanoscale mechanical systems. This study employs molecular dynamics simulations to systematically investigate the mechanical responses of planar β-borophene under tensile, shear, and nanoindentation loading. Key mechanical parameters, including Young’s modulus, tensile strength, and shear modulus, are evaluated along the zigzag and armchair directions, revealing weak anisotropy and brittle fracture behavior. Nanoindentation simulations using spherical and cylindrical indenters highlight distinct deformation mechanisms, with stress distributions and bond elongation dynamics dictating failure modes. The findings elucidate the influence of atomic bonding configurations on β-borophene’s load-bearing capacity and deformation characteristics, offering critical theoretical insights and design guidelines for its integration into next-generation electromechanical devices.