University Chemistry ›› 2024, Vol. 39 ›› Issue (4): 140-148.doi: 10.3866/PKU.DXHX202307022

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Experimental Design of Project-Driven Teaching in Computational Materials Science: First-Principles Calculations of the LiFePO4 Cathode Material for Lithium-Ion Batteries

Zhenming Xu1, Mingbo Zheng1, Zhenhui Liu1, Duo Chen1, Qingsheng Liu2   

  1. 1 College of Materials Science and Technology, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China;
    2 Faculty of Materials, Metallurgy and Chemistry, Jiangxi University of Science and Technology, Ganzhou 341000, Jiangxi Province, China
  • Received:2023-07-10 Revised:2023-08-24 Published:2023-09-25

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Abstract: 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.

Key words: Computational materials science, Theoretical calculation, First-principles calculation, Electronic structure, Materials science experiment