Molecular simulation method for influence of point defect in nickel-based single crystal on tensile properties

The invention relates to a molecular simulation method for influence of a point defect in a nickel-based single crystal on tensile properties. The molecular simulation method comprises the following steps: establishing an initial model with a preset point defect; determining boundary conditions and units of the initial model according to the initial model; determining a potential function according to the initial model, wherein the potential function is used for describing an interatomic interaction force; determining an atomic group and a loading area of the initial model, determining a calculation command, and acquiring potential energy and temperature of the initial model; performing energy minimization and hot bath on the initial model to obtain a stable initial model; and simulating apreset constraint command of the stable initial model to obtain a simulation result. According to the molecular simulation method for the point defect in nickel-based single crystal on the tensile properties, the influence o