研究型计算材料学实验设计与实践

Design of experiment of research-oriented computational materials science and its practice

依据材料科学发展的前沿知识,设计研究型"O2在Pt/TiO2表面吸附理论研究"的计算材料学实验。实验设计包括基础知识准备、模型构建及具体计算实施、计算结果分析讨论3部分,并在此基础上进行深层次内容拓展,实验内容密切联系学科发展前沿。教学实践证明,研究型计算材料学实验有助于学生熟悉模拟实验流程,掌握理论分析方法,提高运用专业知识能力,从而培养学生的科研能力和综合素质。

According to the frontier knowledge of materials science,the “Theoretical investigation of O2 adsorption on Pt/TiO2 surface”is designed as a research-oriented experimental proj ect for computational materials science. This experimental proj ect is composed of pre-preparation for knowledge,modelling construction and computation implementation,analysis and discussion of computation results.On this basis,the further development of experimental contents is discussed.The contents of experiment are closely related to the frontier knowledge of materials science.Teaching practices show that students could understand the experimental process of computational materials,master the approaches of theoretical analyses by the proper teaching design.Students could be assisted to improve the ability in learning professional theory knowledge, and cultivate scientific research ability and integration capability.