The invention provides a method for calculating and predicting the self-
recovery mechanoluminescence performance of a material based on a
first principle. According to the method for calculating and predicting the self-
recovery mechanoluminescence performance of the material based on the
first principle, a
luminescent material and an
elastomer material
monomer (such as PDMS) serve as objects, an
interface model of the
luminescent material and the
elastomer material
monomer (such as PDMS) is firstly constructed,
charge density calculation is completed with the help of
first principle calculation tools such as CP2K and VASP, then difference operation is conducted on
charge density distribution, a difference
charge density map is generated, and the self-
recovery mechanoluminescence performance of the material is predicted. Then three-dimensional visual analysis is carried out through visual
analysis tools such as VESTA and VMD, a result is obtained, and finally a target material meeting a preset screening condition is obtained through result evaluation. According to the method for calculating and predicting the self-
restoring force luminescence performance of the material based on the first principle, efficient prediction of the self-
restoring force luminescence performance of the material is achieved by combining first principle calculation and visual analysis, and the method has the advantages that complex experimental operation is not needed, the material screening period is greatly shortened, the prediction result is high in accuracy and the like; and an important theoretical support is provided for design and development of the self-recovery mechanoluminescent material.