贵金属嵌入原子参数及贵金属二元合金稀溶解热的计算

The Parameters of Noble Metal and Calculations of Dilute Solution Heat for Noble Metal Binary Alloys

摘要:

采用修正的嵌入原子模型（modified embedded atom method，（MEAM）），给出了Cu，Ag，Au，Ni，Pd，Pt，Rh，Ir等元素的所有嵌入原子参数，用所给参数计算了上述元素的单空位形成能、双空位结合能、结构能量差及由它们构成的二元合金的稀溶解热。计算的稀溶解热与实验结果及已有的理论计算结果进行了比较，现在的计算值与已有的实验结果和Miedema理论计算结果符合得比较好。

Abstract:

The modified embedded atom method (MEAM) has been applied to parameters calculated for noble metals Cu, Ag Au, Ni, Pd, Pt, Rh, Ir. The parameters of those elements were obtained. The elastic constants, mono-vacancy formation energy, energy difference between face central cubic structure and body central cubic, binding energies of divacancy were calculated. The dilute solution heat of noble binary alloys were also calculated with the present MEAM model. The calculated results were compared with the available experimental data and the results of other theories, which the agreement is reasonable.