大学化学2025，Vol.40Issue(3)：52-61,10.DOI:10.3866/PKU.DXHX202403112
基于科研案例的计算材料学实验设计
Experimental Design of Computational Materials Science Based on Scientific Research Cases
摘要
Abstract
Innovative education is essential for cultivating highly skilled innovative talents.Integrating cutting-edge scientific research findings and methodologies into classroom teaching can offer students a more comprehensive,practical,and forward-looking educational experience.This experimental design encompasses the steps of constructing crystal structure models,optimizing crystal structures,calculating band structures,and catalyzing compound decomposition in computational materials science.It aims to help students grasp the fundamental principles,processes,and analytical methods of first principles calculations,connect theory with practical engineering problems,and nurture their ability to employ modern engineering tools and novel technologies to identify,analyze,and resolve intricate engineering problems.关键词
第一性原理计算/计算材料学/材料学实验/计算模拟软件Key words
First principles calculations/Computational materials science/Materials science experiments/Computational simulation software分类
教育学引用本文复制引用
陈显飞,张文涛,杜海英..基于科研案例的计算材料学实验设计[J].大学化学,2025,40(3):52-61,10.基金项目
教育部产学合作协同育人项目(220904429224016) （220904429224016）
成都理工大学中青年骨干教师资助计划(10912-JXGG2023-04384) （10912-JXGG2023-04384）
