Pd与第四长周期元素二元合金形成焓的亚规则模型

摘要

形成焓是描述合金形成能力和稳定性的重要参数。用亚规则模型对Pd-TM (TM=Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn)10种二元合金的形成焓进行理论计算，并与键参数函数-尺寸因素理论进行对比讨论，其目的是了解这10种Pd-TM合金的热力学性质，预测其中间相的存在。结果显示亚规则模型对所研究的二元合金的形成焓结果能准确地描述和解释已有实验结果。这为制备和开发广泛应用于催化化学工业的Pd稀土合金材料提供了理论支撑。%Formation enthalpy is an important parameter for the description of the formation and stability of the intermediate phase. In order to know the thermodynamic property, the forming ability and stability of the intermediate phase of Pd-TM (TM=Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) 10 binary alloys, the subregular model is used to calculate the formation enthalpy of the Pd based binary alloys. The experimental data available are compared with the calculating results and find that there is a good matching among the calculating results with the experimental results. The results also can well be explained by the bond-parametric function and size factor model.