Explicit relations between elastic constants, structural and molecular mechanics parameters for buckled two-dimensional hexagonal materials

Explicit relations between elastic constants, structural and molecular mechanics parameters are considered for buckled two-dimensional hexagonal materials. Dimensionless functional forms are determined by dimensional analysis for Young’s modulus and shear modulus. Young’s modulus, shear modulus and Poisson’s ratio are formulated in terms of the structural and harmonic force field parameters via molecular dynamics simulations of model materials. Robustness of the proposed formulas is demonstrated by examining various buckled two-dimensional hexagonal materials and comparing predicted results with available data from the literature.