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Tension, Shear and Bending Properties of Two-Dimensional Materials

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1 International Research Center for Computational Mechanics, State Key Laboratory of Structural Analysis, Optimization and CAE Software for Industrial Equipment, School of Mechanics and Aerospace Engineering, Dalian University of Technology, Dalian, 116024, China
2 State Key Laboratory of Mining Response and Disaster Prevention and Control in Deep Coal Mines, Anhui University of Science and Technology, Huainan, 232001, China

* Corresponding Author: Hongfei Ye. Email:

The International Conference on Computational & Experimental Engineering and Sciences 2024, 29(3), 1-2. https://doi.org/10.32604/icces.2024.010938

Abstract

Due to excellent physical performance and potential application in the nanoscale fluid channel, 2D transition-metal dioxides and dichalcogenides with 1H phase are of great interest. Their mechanical property attracts much attention but the accurate evaluation still faces challenges because of the ultrasoft and ultrathin structure. In this work, we establish an analytical atom-based molecular mechanics model to predict the elastic modulus, Poisson’s ratio and shear modulus of the single-layer 2D transition-metal dioxides and dichalcogenides. The proposed method is validated through the calculation of the mechanical property of Molybdenum disulfide (MoS₂). The results indicate that the elastic modulus, Poisson’s ratio and shear modulus of MoS₂ with infinite size are 178.9 GPa, 0.22 and 73.3 GPa, respectively [1]. We can observe the obvious dependence of the elastic modulus, Poisson’s ratio and shear modulus on the chiral direction and characteristic size. Based on the constructed analytical method, we report a library composed of the mechanical properties of 34 types of 1H-MX₂. It is found that the mechanical performances of 1H-MX₂ depend on the period and group numbers of elements. The obtained results are in good agreement with the existing experimental and numerical results. Furthermore, the roles of molecular structure and force field on the mechanical properties are revealed, which is beneficial in predicting the mechanical performances of the potential and unreported 1H-MX₂. For the bending stiffness, a coaxial spring-driven method is established, which exhibits great ability in the computation of the bending behavior for the ultrasoft two-dimensional materials [2,3]. The findings offer an important theoretical basis for the reverse design and optimization of 1H-MX₂ material-based nanodevices, nanochannel, etc., through nanostructure-property relationships.

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