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LiFePO<sub>4</sub>第一性原理计算

引用本文: 许真铭, 郑明波, 刘振辉, 陈铎, 刘庆生. 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[J]. 大学化学, 2024, 39(4): 140-148. doi: 10.3866/PKU.DXHX202307022 shu

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

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.
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

通讯作者: 许真铭, xuzhenming@nuaa.edu.cn

基金项目:
国家自然科学基金(22209074)

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:

English

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
Available Online: 25 September 2023

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:

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1.
沈阳化工大学材料科学与工程学院沈阳 110142

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

通讯作者: 许真铭, xuzhenming@nuaa.edu.cn

English

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

Corresponding author: Zhenming Xu, xuzhenming@nuaa.edu.cn

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

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

通讯作者: 许真铭, xuzhenming@nuaa.edu.cn

English

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

Corresponding author: Zhenming Xu, xuzhenming@nuaa.edu.cn

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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通讯作者: 陈斌, bchen63@163.com

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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

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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