大学化学2024，Vol.39Issue(4)：140-148,9.DOI:10.3866/PKU.DXHX202307022
基于项目式教学的计算材料学实验设计
Experimental Design of Project-Driven Teaching in Computational Materials Science:First-Principles Calculations of the LiFePO4 Cathode Material for Lithium-Ion Batteries
摘要
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分类
社会科学引用本文复制引用
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[J].大学化学,2024,39(4):140-148,9.基金项目
国家自然科学基金(22209074) （22209074）
