Molecular dynamics simulation study to evaluate mechanical properties of plumbene using bending, oscillation and equilibrium MD approaches

Abstract

Due to their exclusive structure and amazing properties, prodigious precedence is given to two-dimensional (2D) nanomaterials, in current years. Plumbene, the newly reported 2D allotrope of lead is cognate to stanene, silicene, graphene and germanene in atomic structure (hexagonally arranged and single-layered). Using multi-scale modeling a plumbene sheet is designed for the purpose of evaluating the mechanical properties of plumbene under different approaches. Earlier mechanical properties of plumbene were investigated using tensile modeling. To schlenter an immeasurable view of mechanical properties of the material for efficacious application in diverse engineering fields, investigation of plumbene sheets under different loading approaches are studied using molecular dynamics (MD) simulation. Young’s modulus of plumbene is estimated using bending, oscillation and equilibrium MD methods and compared with previously reported value from tensile modeling of plumbene. Effect of varying load on plumbene sample under similar conditions are also evaluated. Bulk’s modulus and Poisson’s ratio of plumbene are also estimated using equilibrium MD method. Present solicited techniques will mentor experimental creep up on plumbene sheets designing with precise mechanical properties for desired applications.