Effects of Defect and Temperature on the Mechanical Performance of WS₂: A Multiscale Analysis

This paper analyzes the mechanical properties of tungsten disulfide (WS2) by means of multiscale simulation, including density functional theory (DFT), molecular dynamic (MD) analysis, and finite element analysis (FEA). We first conducted MD analysis to calculate the mechanical properties (i.e., Young's modulus and critical stress) of WS2....