(昆明理工大学 真空冶金国家工程实验室，昆明 650093)
摘 要: 采用分子动力学方法模拟Pb8Au2和Pb9Au1两种合金体系的热力学性质。计算不同温度下合金体系的生成焓、生成自由能和过剩自由能，同时计算合金的结合能，从宏观和微观角度分析二元合金原子间相互作用，得到的计算结果与实验数据吻合得很好。
关键字: Pb-Au合金；Pb8Au2合金；Pb9Au1合金；分子动力学；生成焓；生成自由能；过剩自由能；结合能
（National Engineering Laboratory of Vacuum Metallurgy, Kunming University of Science
and Technology, Kunming 650093, China）
Abstract:The molecular dynamics method was used to simulate the thermodynamic properties of two binary alloys, Pb8Au2 and Pb9Au1. The formation enthalpy, free energy of formation and excess free energy of two alloys were calculated. The atomic interactions were analyzed in macroscopic and microcosmic view. The values obtained here are consistent well with those of the experiments.
Key words: Pb-Au alloy; molecular dynamics (MD); formation enthalpy; free energy of formation; excess free energy; cohesive energy
