晶格驰豫对Ni3Al的反相畴界能计算的影响

摘要

The multilayer relaxations of intermetallic compound LI 2 type NijAl 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 1 111 | plane is more than plans of (0011 and {110) in NijAl, 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. Llfmj/ra2 )respectively. So when calculating the antiphase boundary energies, the effect of lattice relaxation should not be neglected arbitrarily.%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(ml/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.