Al-Fe-Ce三元系中金属间化合物的形成焓的计算

EAM cuculation of formation enthalpies for Al-Fe-Ce ternary intermetallic compounds

采用普适分析型的嵌入原子模型,通过拟合铝、铁和铈元素的单空位形成能、晶格常数、结合能和体积弹性模量等实验数据,建立了铝、铈和铁元素相应的嵌入原子相互作用势,合金中异类原子间的相互作用势的参数通过拟合已有的实验结果或第一原理计算结果得到。用该嵌入原子模型分别计算了由铝、铁和铈元素组成的所有二元系和三元系中具有不同晶体结构的有序合金化合物的形成焓,计算结果与已有的第一原理计算结果和实验结果符合得比较好。

The model parameters of general analytic embedded-atom method for Al, Fe and Ce have been determined by fitting the lattice constants, mono-vacancy formation energy, cohesive energy and bulk modulus of pure elements. The parameters of pair-potential between two different elements of alloy have been determined by fitting the formation enthalpy of experimental results or first-principles calculations for intermetallic compounds. The formation enthalpies of intermetallic compounds with different structure for binary and ternary systems composed of Al, Fe and Ce have been calculated. The calculated results are in agreement with the experiments available and the results of firstprinciples and other EAM calculations.