From first principles to finite elements: unraveling the mechanical behavior of zigzag phosphorene nanosheets

Abstract

First principle calculations are used here to obtain the mechanical properties of the monolayer zigzag phosphorene nanosheet. These properties are used to compute some force constants. A finite element model is proposed to investigate the mechanical properties of the zigzag phosphorene nanosheets which is formed by some beam elements. The properties of the beam elements are functions of the mentioned forced constants. The proposed finite element model is used to study the mechanical properties of the monolayer zigzag phosphorene nanosheet under the tensile and compressive loadings. It is shown that the proposed finite element model can predict the mechanical properties of the zigzag phosphorene nanosheet with good accuracy. The multiscale analysis in this study leverages finite element analysis as a distinctive approach, complementing the nanoscale capabilities of density functional theory and molecular dynamics by overcoming limitations faced by these two methods in representing complex scenarios. Furthermore, finite element analysis demonstrates computational efficiency for larger structures, making it suitable for systems where atomistic simulations may be impractical. © The Author(s), under exclusive licence to Springer-Verlag GmbH, DE part of Springer Nature 2024.