The embodiment of the invention provides a
simulation method and device for predicting
lithium-
ion battery material electrochemical performance and equipment. The
simulation method comprises the stepsthat basic
crystal structure parameters of an
electrode material of a battery are acquired, and a
crystal structure model of the
electrode material is constructed; the
crystal structure model is optimized, and optimal
crystal structure parameters with minimum
total energy are obtained; an optimal crystal is constructed according to the optimal
crystal structure parameters; energy band calculationis performed on the optimal crystal, and an energy band,
density of states and dynamic parameters of the optimal crystal are acquired;
phonon spectrum calculation is performed on the optimal crystal,and thermodynamic parameters of the optimal crystal are acquired; a synthetic
electrode material with the optimal
crystal structure parameters is synthesized; the synthetic
electrode material is adopted to construct a battery sample model, and dimension parameters of the battery are acquired; charge-
discharge loop testing, battery surface temperature distribution testing and temperature rise curve testing are performed on the battery; an electrochemical-
thermal coupling model of the battery is constructed; and the effectiveness of the electrochemical-
thermal coupling model is verified.