Methodology for Calculation of Elastic Constants of Diamane by Molecular Dynamics

A diamane, a hydroginated diamond layer, is an ultrathin film with specific ph ysical an d mechanical properties. Molecular dynamics simulation is used to analyze the equilibrium states of the diamane and calculate its mechanical properties at different conditions. The methodology for the calculation of elastic constants of two-dimensional material by molecular dynamics is developed and applied to the calculation of stiffness and compliance constants of diamane. Two morphologies of diamane (D-AA and D-AB) are considered, but it is shown that morphology does not affect the stiffness and compliance constants. It is found that the size of the simulation box does not affect the values of stiffness and compliance constants of diamane. It is shown that the values of elastic constants are affected by the presence of hydrogen in the diamane structure. The elastic constants are almost not affected by the diamane morphology: constants for AA and AB diamane are very close. The proposed methodology can be further applied to various two-dimensional structures for the calculation of elastic constants.