大学化学 >> 2024, Vol. 39 >> Issue (4): 140-148.doi: 10.3866/PKU.DXHX202307022

所属专题： 化学实验教学和管理(2023)

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基于项目式教学的计算材料学实验设计——锂离子电池正极材料LiFePO4第一性原理计算

许真铭1, 郑明波1, 刘振辉1, 陈铎1, 刘庆生2   

  1. 1 南京航空航天大学材料科学与技术学院, 南京 210016;
    2 江西理工大学材料冶金化学学部, 江西 赣州 341000
  • 收稿日期:2023-07-10 修回日期:2023-08-24 发布日期:2023-09-25
  • 通讯作者: 许真铭 E-mail:xuzhenming@nuaa.edu.cn
  • 基金资助:
    国家自然科学基金(22209074)

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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摘要： 为培养学生材料计算思维，本文采用项目式教学方法，以锂离子电池正极材料LiFePO4研究案例设计一个第一性原理计算综合实验。本实验设计包括晶体结构建模、结构优化、电子结构计算、锂离子扩散性质计算、后处理分析等操作步骤，帮助学生掌握第一性原理计算基本原理、流程和分析方法，实现理论方法水平和软件操作技能的双重提升。

关键词: 计算材料学, 理论计算, 第一性原理计算, 电子结构, 材料学实验

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