2022/12/22 by Farzad Shirazian, Roger A. Sauer, Shirazian, Farzad +1
Materials Science · #2D Materials and Applications #Boron and Carbon Nanomaterials Research #FOS: Physical sciences #Graphene research and applications #Materials Science (cond-mat.mtrl-sci) #Mesoscale and Nanoscale Physics (cond-mat.mes-hall)
paper · pdf · doi:10.48550/arxiv.2212.11913
openalex publication_date 2022/12/22 · openalex created_date 2023/01/04 · openalex updated_date 2026/07/28
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.