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
许真铭 1郑明波 1刘振辉 1陈铎 1刘庆生2
作者信息
- 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
- 折叠
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.
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.
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Key words
Computational materials science/Theoretical calculation/First-principles calculation/Electronic structure/Materials science experiment引用本文复制引用
出版年
2024
国家科技期刊平台
NSTL
万方数据