大学化学 >> 2025, Vol. 40 >> Issue (3): 52-61.doi: 10.3866/PKU.DXHX202403112

所属专题： 理论与计算化学在化学及其交叉学科教学中的应用

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基于科研案例的计算材料学实验设计

陈显飞1, 张文涛1, 杜海英2   

  1. 1 成都理工大学材料与化学化工学院, 成都 610059;
    2 成都理工大学生态环境学院, 成都 610059
  • 收稿日期:2024-03-12 录用日期:2024-04-22 发布日期:2025-03-19
  • 通讯作者: 陈显飞 E-mail:chenxianfei2014@cdut.edu.cn
  • 基金资助:
    教育部产学合作协同育人项目(220904429224016)；成都理工大学中青年骨干教师资助计划(10912-JXGG2023-04384)

Experimental Design of Computational Materials Science Based on Scientific Research Cases

Xianfei Chen1, Wentao Zhang1, Haiying Du2   

  1. 1 College of Materials and Chemistry & Chemical Engineering, Chengdu University of Technology, Chengdu 610059, China;
    2 College of Environment and Ecology, Chengdu University of Technology, Chengdu 610059, China
  • Received:2024-03-12 Accepted:2024-04-22 Published:2025-03-19
  • Contact: Xianfei Chen E-mail:chenxianfei2014@cdut.edu.cn

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摘要： 创新教育是培养高素质创新型人才的内在需要。将前沿的科学研究成果和研究方法纳入到课堂教学中，可为学生提供更为丰富、实践性和前瞻性的教育体验。本实验设计涵盖计算材料学中的晶体结构模型建立、晶体结构优化、能带结构计算、化合物催化分解等操作步骤，帮助学生掌握第一性原理计算的基本原理、流程和分析方法，将理论结合实际的工程问题，培养学生使用现代工程工具和新型技术工具识别、分析、解决复杂工程问题的能力。

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

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.

Key words: First principles calculations, Computational materials science, Materials science experiments, Computational simulation software