A unit-cell-based three-dimensional molecular mechanics analysis for buckling load, effective elasticity and Poisson's ratio determination of the nanosheets

作者：Shariyat M^*; Sarvi Z; Asgari M

来源：Molecular Simulation, 2016, 42(5): 353-369.

DOI：10.1080/08927022.2015.1054282

• boron nitride nanosheet
• molecular mechanics
• UFF and Dforce fields
• effective elastic properties
• buckling strength

By using a three-dimensional (3D) space-frame-like model, a molecular mechanics (MM) approach is proposed for determination of the buckling loads, effective Young's modulus and Poisson's ratio of the nanosheets, using a proper unit cell. The governing equations are derived based on the 3D kinematics of deformations and the principle of minimum total potential energy. The unit-cell-based results are employed for the space-frame-like finite element model of the nanosheet. The nonlinear MM equations are solved by representing bonds of the boron nitride nanosheet (BNNS) by beam elements to extract the local characteristics. These properties are employed in modelling of the nanosheet, as a space-frame-like finite element structure. The force field constants are chosen according to the Morse, AMBER, UFF and DREIDING models to determine the buckling strength, and effective Poisson's ratio and in-plane rigidity of the whole graphene and BNNSs. Silicon Carbide nanosheets are analysed based on different force constants. These results are concordant with the results available in the literature. The comparisons reveal that the DREIDING force field usually gives the most accurate predictions.

• 出版日期2016-3-23