本文采用以量子力学为基础的密度泛函方法，通过计算金属铝和铜两种金属的晶格常数、结合能和德拜温度来推导金属热膨胀系数，并进行实验设计与数据测量.对理论模拟计算值与采用光杠杆原理实验测量结果进行对比，并分析误差来源，提出改进实验误差的方法，为将来在大学物理课程中开展金属热膨胀系数测量的相关实验设计和理论模拟计算提供参考.

In this paper，the coefficient of thermal expansion of aluminum and copper metals is obtained by calculating the lattice constants，binding energy and Debye temperature via the density functional method based on quantum mechanics. Experimental design and data measurement are also carried out. Moreover，the theoretical simulation values are compared with the experimental results achieved by using an optical lever. The error sources were analyzed and the experimental methods for improving the errors were proposed. The results should provide reference for the future experimental design and theoretical simulation of metal thermal expansion coefficient in university physics courses.