Hongfei Ye1,*, Dong Li1,2, Hongwu Zhang1, Yonggang Zheng1
The International Conference on Computational & Experimental Engineering and Sciences, Vol.29, No.3, pp. 1-2, 2024, DOI: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… More >
Login
Register
