【摘要】 采用普适分析型的嵌入原子模型,通过拟合纯元素的晶格常数、空位形成能、结合能和体积模量等,确定出Al、Fe和Zr的嵌入原子模型参数,并用该嵌入原子模型分别计算由Al、Fe和Zr元素构成的3个二元系以及三元系中的有序合金化合物的形成焓。计算结果与已有的实验结果和第一原理计算结果符合得比较好。从计算Al-Fe-Zr所组成的三元有序金属间化合物的形成焓得出的金属间化合物稳定性趋势与三元相图相符合。更多还原

【Abstract】 The model parameters of the general analytic embedded-atom method for Al,Fe and Zr have been determined by fitting the lattice constants,the mono-vacancy formation energy,the cohesive energy and the bulk modulus of pure elements.The enthalpies of formation for intermetallic compounds for binary and ternary systems composed of Al,Fe and Zr have been calculated.The calculated results are in agreement with the experiments available and the ab initio results or other EAM results.The stability of ternary in termetallic compounds agrees well with that of phase diagram.更多还原