High-flux predicting method of cladding material with stable compatibility with solid electrolyte
A technology of solid electrolytes and prediction methods, applied in solid electrolytes, non-aqueous electrolytes, computer materials science, etc., can solve problems such as poor electrochemical stability and low ionic conductivity, and achieve good application value
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[0032] In order to better understand the present invention, the present invention will be described in detail below in conjunction with specific embodiments and accompanying drawings.
[0033] 1. Method of Predictive Screening
[0034] The invention introduces a new calculation mode, which can perform interface analysis more effectively, so as to effectively search for suitable coating materials compatible with solid electrolytes and electrochemically stable within the working voltage range with high throughput. The data used in the calculations are based on the results of density functional theory calculations as part of the Materials Project (Materials Proiect) 24,27 implemented as part of and uses the Material Application Programming Interface (API) 28 Make a docking. Materials Genomics with Python (pymatgen) 29 library, combined with literature 22,30,31 The method mentioned in computes the convex hull.
[0035] As an application example, the present invention searches...
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