Method for calculating material dislocation threshold energy based on de novo calculation molecular dynamics method

The invention provides a method for calculating material dislocation threshold energy based on a de novo calculation molecular dynamics method, and belongs to the technical field of simulation. The method comprises the following steps: establishing a system model corresponding to a material; simulation parameters are set, simulation calculation of off-location threshold energy is conducted on the system model through a de novo calculation molecular dynamics method, an evolved system structure is obtained, and the simulation parameters comprise PKA preset energy; and determining new PKA energy required to be applied by subsequent simulation calculation according to the state of the system structure, performing simulation calculation again until stable defects are generated in the system structure for the first time, acquiring the PKA energy at the moment, and determining the PKA energy as the off-location threshold energy of the material. The method solves the problem that the semiconductor material off-locati