A new efficient ab-initio approach for calculating the bending stiffness of 2D materials

TL;DR

This paper introduces an efficient ab-initio method using atomistic tests and DFT to accurately compute the bending stiffness of 2D materials, validated on four hexagonal materials and showing good agreement with literature.

Contribution

It presents a novel, efficient approach combining atomistic tests and classical models to determine bending stiffness of 2D materials from small unit cells.

Findings

Bending stiffness converges with increasing unit cell size.

Small unit cells yield accurate results consistent with literature.

Graphene's bending stiffness remains constant at moderate deformations.

Abstract

This work proposes a new efficient approach for calculating the bending stiffness of two-dimensional materials using simple atomistic tests on small periodic unit cells. The tests are designed such that bending deformations are dominating and membrane deformations are minimized. Atomistic ab-initio simulations then allow for the efficient computation of bending energies. Density functional theory is used for this. Atomistic bending energies are then compared to classical models from structural mechanics. Two different models are considered for this -- one based on beam theory and one based on rigid linkage theory -- and their results are compared with each other. Four different materials with 2D hexagonal (honeycomb) structure are chosen as a case study: graphene, hexagonal boron nitride, silicene, and blue phosphorene. The calculated bending stiffnesses converge with increasing unit cell size, such that small unit cells already provide accurate results that are in good agreement with the literature. Using the same atomistic tests, it is shown that the bending stiffness of graphene can still be considered constant at moderately large deformations. Apart from being efficient and accurate, the proposed approach allows for various extensions.