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Citation: Xianfei Chen, Wentao Zhang, Haiying Du. Experimental Design of Computational Materials Science Based on Scientific Research Cases[J]. University Chemistry, ;2025, 40(3): 52-61. doi: 10.3866/PKU.DXHX202403112 shu

Experimental Design of Computational Materials Science Based on Scientific Research Cases

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

Corresponding author: Xianfei Chen, chenxianfei2014@cdut.edu.cn
Received Date: 12 March 2024
Revised Date: 22 April 2024

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.
- First principles calculations,
- Computational materials science,
- Materials science experiments,
- Computational simulation software
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