中文摘要：

采用改进分析型嵌入原子法（MAEAM）计算了具有L12结构的金属间化合物Ni3Al的由反相畴界引起的多层驰豫及反相畴界能.计算结果表明,Ni3Al中{111}晶面的弛豫要比{001}和{011}两个晶面大几个数量级,可以认为弛豫主要表现在（111）方向;计算了Ni3Al中{001}、{110}和{111}三种反相畴界能,其数值分别为51.37,60.56,129.11（mJ/m2）.与实验结果及其他理论值比较发现：经过驰豫后的计算值要比未经驰豫的计算值更接近实验值,对Ni3Al反相畴界能的影响不能简单忽略.

英文摘要：

The multilayer relaxations of intermetallic compound L12 type Ni3Al by the antiphase boundary,and their antiphase boundary energies（APBE） have been calculated by using the modified atom-embedded analysis method（MAEAM）.The results show that,the relaxations of {111} plane is more than plans of {001} and {110} in Ni3Al,it predicates that the lattic relaxations mainly represent in（111） direction.And the antiphase boundary energies of {001},{011} and {111} in Ni3Al are to be 51.37,60.56,129.11（mJ/m2）respectively.So when calculating the antiphase boundary energies,the effect of lattice relaxation should not be neglected arbitrarily.