(昆明理工大學(xué) 真空冶金國(guó)家工程實(shí)驗(yàn)室，昆明 650093)
摘 要: 采用分子動(dòng)力學(xué)方法模擬Pb8Au2和Pb9Au1兩種合金體系的熱力學(xué)性質(zhì)。計(jì)算不同溫度下合金體系的生成焓、生成自由能和過剩自由能，同時(shí)計(jì)算合金的結(jié)合能，從宏觀和微觀角度分析二元合金原子間相互作用，得到的計(jì)算結(jié)果與實(shí)驗(yàn)數(shù)據(jù)吻合得很好。
關(guān)鍵字: Pb-Au合金；Pb8Au2合金；Pb9Au1合金；分子動(dòng)力學(xué)；生成焓；生成自由能；過剩自由能；結(jié)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
