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中文摘要：
采用普适的嵌入原子模型模拟Pb30Ag70,Pb40Ag60和Pb60Ag403种合金体系的升温过程,用于计算合金体系的微观及宏观性质,首先模拟298~1498 K时体系的生成焓,进而得到不同温度下合金体系生成自由能和过剩自由能,Pb30Ag70,Pb40Ag60和Pb60Ag403种合金的过剩自由能分别为1.26,1.66和1.90 kJ,与实验值符合较好,3种合金的过剩自由能均为正值,合金中原子间平均相互作用较小。同时计算合金的结合能及形成能等能量函数,计算得到Pb-Ag合金的结合能随温度升高不断降低,即合金中原子间平均相互作用不断降低。Pb-Ag合金的形成能为正值,表明合金为正偏差体系,随着温度的升高,合金形成能的绝对值不断降低趋近于0,可以判断合金与理想熔体间的偏离程度不断降低,合金体系趋近于理想熔体,合金中Pb含量越大,合金与理想熔体的偏离程度越小,通过对形成能的计算可以定量的判断合金与理想熔体的偏离程度。
英文摘要：
The heating processes of Pb30Ag70,Pb40Ag60 and Pb60Ag40 alloys were simulated with generalized embedded atom method to calculate microscopic and macroscopic properties.The enthalpy of formation at 298~1498 K was simulated at first,then free energy of formation and excess free energy were obtained.The excess free energies of Pb30Ag70,Pb40Ag60 and Pb60Ag40 were 1.26,1.66 and 1.90 kJ,respectively,this agreed well with the experimental values.The excess free energies of three alloys were all positive,so the ave...
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