基于项目式教学的计算材料学实验设计OA

This study aims to foster students'computational thinking by integrating research project-based teaching methods.It outlines a comprehensive series of computational experiments centered on the first-principles calculations of the LiFePO4 cathode material,a prominent subject of study in lithium-ion battery research.The designed computational experiments encompass modeling of crystal structures,structure optimizations,electronic structure calculations,lithium-ion diffusion estimations,and post-experiment analyses.This approach ensures students gain a profound understanding of the foundational principles,processes,and analytical methods of first-principles calculations.Simultaneously,it bolsters both their grasp of theoretical methods and proficiency in software operations.