晶体材料原子尺度计算模拟实验教学设计

Design of experimental teaching for atomistic simulations in crystalline materials

根据材料研发模式的发展趋势,在“计算材料学”课程中设计了原子尺度模拟应用的一系列上机实验。学生以小组合作方式完成实验教学案例。教学内容由浅入深设置了三个实验环节:基于MATLAB编程实现简单晶体结构的建模及其可视化;编程构建7大晶系晶体结构、典型晶体缺陷结构及复杂晶体结构;应用分子动力学Lammps软件计算典型晶体材料铜的结合能、空位形成能等材料参数。教学实践表明,该实验教学可有效提升学生对“计算材料学”的学习兴趣,加深对晶体结构、材料缺陷、材料热/物性参数等材料专业基础知识的理解,同时提高团队协作、自主学习、创新思维、科研分析等方面能力。

According to the new trend of the materials development mode,a series of computational experiments for atomistic simulations in crystalline materials are designed in the course of“Computational materials science”.Students work together in small groups to complete experimental teaching cases.The experiments are set up into three steps as following:firstly,using MATLAB programming,the basic models of crystal structure are built up and visualized,secondly,the 7 typical crystal systems are constructed and then crystal defect and complex crystal structures are established,and finally,the binding and vacancy formation energies of crystalline copper material are calculated by using molecular dynamics Lammps software.The teaching practice shows that the innovated program can effectively motivate students’interest in“Computational materials science”,deepen their understanding of the basic knowledge of materials such as crystal structure,defects and the parameters of thermo/physical properties,and improve their abilities of teamwork cooperation,autonomous learning,innovative thinking,scientific research and analysis.