BCC合金相稳定性的嵌入原子模型计算

EAM CALCULATION FOR BCC ALLOY STABILITY

利用作者最近导出的解析的ｂｃｃ结构的嵌入原子模型计算了由Ｖ、Ｎｂ、Ｔａ、Ｃｒ、Ｍｏ、Ｗ和Ｆｅ等７个ｂｃｃ结构元素组成的２１个合金系统的中间化合物Ａ＿３Ｂ、ＡＢ、ＡＢ＿３结构的形成焓，计算得到的形成焓跟Ｗａｔｓｏｎ等人用经验能带理论得到的结果、Ｃｏｌｉｎｅｔ等人用集团方法得到的结果、Ｍｉｅｄｅｍａ等人用经验热力学理论（Ｍｉｅｄｅｍａ理论）得到的结果、以及已有的实验结果符合得比较好．

The newly developed EAM is applied to the calculation of the formation enthalpies of intermediate compounds A3B,AB and AB3 for twenty - one BCC alloys,which are composed of V,Nb,Ta,Cr,Mo,W and Fe. The results agree with those of Watson et al with empirical band theory,those of Colinet et al with Cluster method and those of Miedemaet al with empirical thermodynamical theory(Miedema theory). The results also agree very well with experimental data.