A nonlinear hyperelasticity model for single layer blue phosphorus based on ab initio calculations

Abstract

A new hyperelastic membrane material model is proposed for single layer blue phosphorus ( β -P), also known as blue phosphorene. The model is fully nonlinear and captures the anisotropy of β -P at large strains. The material model is calibrated from density functional theory (DFT) calculations considering a set of elementary deformation states. Those are pure dilatation and uniaxial stretching along the armchair and zigzag directions. The DFT calculations are performed with the Quantum ESPRESSO package. The material model is compared and validated with additional DFT results and existing DFT results from the literature, and the comparison shows good agreement. The new material model can be directly used within computational shell formulations that are, for example, based on rotation-free isogeometric finite elements. This is demonstrated by simulations of the indentation and vibration of single layer blue phosphorus sheets at micrometer scales. The elasticity constants at small deformations are also reported.