Al-Pb互不溶体系机械合金化过程中固溶度的计算

Solubility after mechanical alloying for Al-Pb immiscible alloy system

计算了 8种fcc金属 (Ag ,Al,Au ,Cu ,Ni,Pb ,Pd和Pt)和Al Pb互不溶体系的嵌入原子势 (EAM) ,并计算了用EAM模型计算的结构稳定性。计算结果和实验结果吻合较好 ,而且拟合得到的fcc模型在结构上是稳定的。运用拟合得到的数据计算了Pb在Al中的溶解热 ,结果与abinitio计算结果相近。根据机械合金化扩展固溶度的理论 ,计算了Al Pb互不溶体系机械合金化后的固溶度 ,约为 0 .19% (摩尔分数 )。

The physical properties along with the structure stability for Ag, Al, Au, Cu, Ni, Pb, Pd and Pt are calculated by embedded atom method (EAM). The calculated results of pure metals are in general agreement with the experimental values. Structure stability calculation shows that fcc structure is much more stable than bcc and hcp structures for eight fcc pure metals. The heat of solution for Pb in Al by our Al Pb EAM potential is calculated and the result is close to the ab initio calculated value. By the calculated heat of solution the solubility for Al Pb after mechanical alloying is also calculated and the result is about 0.19% (mole fraction).