期刊论文

中文

湘潭大学学报(自然科学学报)

2096-644X

2011

33

4

34-37

10.3969/j.issn.1000-5900.2011.04.009

国家自然科学基金项目（11075070,11047157）；

本校为第一机构

采用改进分析型嵌入原子法（MAEAM）计算了具有L1_2结构的金属间化合物Ni_3AI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，Ni_3A1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Ni_3AI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/m~2)。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Ni_3AI反相畴界能的影响不能简单忽略。

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 eff...