不锈钢高温醋酸装置密封面腐蚀的复合修复工艺及材料试验研究

Computer Simulation on the Stable Structure of Vacancy Clusters in Ni_3Al Alloy

本文采用分子动力学方法，对金属间化合物Ni3Al中的点缺陷进行了计算机模拟研究，其中原子间相互作用势采用F-S多体势。通过计算Ni3Al中各种构型的空位团的形成能及结合能，进而分析比较各种构型的空位团的稳定性以及热平衡时的数量，总结了Ni3Al中空位的聚集规律。

The point defects in Ni_3Al alloy, adopting molecular dynamics method and Finnis-Sinclai many-body potential, are investigated by computer simulation method. Configurations of many kinds of point defects have been calculated. The formation energy and combining energy of vacancy clusters have been compared and analyzed to estimate which configurations of point defects is to be more stable and which configurations of point defects is more abundance in Ni_3Al alloy at thermal equilibrium. Finally I conclude some rules about vacancy clusters in Ni3Al alloy.