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Citation: Zhenming Xu, Mingbo Zheng, Zhenhui Liu, Duo Chen, Qingsheng Liu. Experimental Design of Project-Driven Teaching in Computational Materials Science: First-Principles Calculations of the LiFePO₄ Cathode Material for Lithium-Ion Batteries[J]. University Chemistry, ;2024, 39(4): 140-148. doi: 10.3866/PKU.DXHX202307022 shu

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

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

Corresponding author: Zhenming Xu, xuzhenming@nuaa.edu.cn
Received Date: 10 July 2023
Revised Date: 24 August 2023

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.
- Computational materials science,
- Theoretical calculation,
- First-principles calculation,
- Electronic structure,
- Materials science experiment
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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

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通讯作者: 陈斌, bchen63@163.com

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