FeAl合金中反相畴界的电子结构

Electronic Structure of Anti Phase Boundary in FeAl Alloys

应用Ｒｅｃｕｒｓｉｏｎ方法计算了ＦｅＡｌ合金中＜１１０＞和＜１２１＞反相畴界的电子结构及加入微合金化元素铬的效应；给出了体系的电子态密度、原子间相互作用能和反相畴界能；讨论了ＦｅＡｌ合金中加入铬对合金的反相畴界能和物理性质的影响。

In FeAl alloy, the electronic structure of <110> and <121> anti phase boundary (APB) and effect of Cr addition on it have been calculated using the Recursion method. The density of electronic state, the interatomic energy and the energy of APB have been presented. On the basis of these results, the effects of Cr and APB on the physical properties of FeAl alloy have been discussed.