Atomic Scale Insights Into The Mechanical Characteristics of Monolayer 1T-Titanium Disulphide: A Molecular Dynamics Study

In this work, we report on the mechanical responses and fracture behavior of pristine and defected monolayer 1T-Titanium Disulfide using classical molecular dynamics simulation. We investigated the effect of temperature, strain rate and defect ratio on the uniaxial tensile properties in both armchair and zigzag direction. We found that monolayer TiS2 shows isotropic uniaxial tensile properties except for failure strain which is greater in zigzag direction than armchair direction. We also observed a negative correlation of ultimate tensile strength, failure strain and youngs modulus with temperature and defect ratio. Results depicts that strain rate has no effect on the youngs modulus of monolayer TiS2 but higher strain rate results in higher ultimate tensile strength and failure strain.