基于分子动力学方法以TiO₂纳米管为载体的材料力学实验仿真课程设计

Design of Material Mechanics Experiment Simulation Course Based on Molecular Dynamics Method Using TiO₂ Nanotubes as Carrier

摘要: 材料力学课程为材料专业十分重要的基础课程，其相应课程实验的质量直接影响培养学生的质量，为提高学生力学拉伸实验的微观机理分析能力，通过分子动力学LAMMPS软件模拟出TiO₂纳米管在不同温度下的拉伸性能，得到了应力-应变图。温度在100 K的时候，TiO₂纳米管的抗拉强度最大，温度从100 K变化到500 K，抗拉强度减小。随着温度从500 K升高到2500 K，TiO₂纳米管的抗拉强度逐渐增大，另外并通过Ovito软件形象地模拟分析了拉伸形态的变化，分析了原子的分布以及原子受力的情况。因此，通过分子动力学对不同温度纳米管的力学拉伸，可培养学生基本的研究素质及材料力学性质的微观分析能力。

Abstract: Material mechanics is a very important basic course for material specialty. The quality of the corresponding experiment directly affects the quality of students. In order to improve the ability of analyzing the micro-mechanism of mechanical tensile experiment, in this article, the tensile properties of titanium dioxide nanotubes at different temperatures were simulated by molecular dynamics LAMMPS software and the stress-strain diagram is obtained. When the temperature is 100 K, the tensile strength of TiO₂ nanotubes is the highest. The tensile strength decreases when the temperature changes from 100 K to 500 K. With the increase of temperature from 500 K to 2500 K, the tensile strength of TiO₂ nanotubes increases gradually. In addition, the changes of tensile morphology are simulated and analyzed by Ovito software, and the distribution of atoms and the force of atoms are analyzed. Therefore, the mechanical stretching of nanotubes at different temperatures by molecular dynamics can cultivate students’ basic research quality and the ability of micro-analysis of mechanical properties of materials.