Computer simulation of dislocation cores in B2 NiAl intermetallics

Using embedded atom method and molecular static relaxation method, the core structure of 〈100〉, 〈110〉 edge dislocations, 〈100〉 screw dislocation, the interaction between point defects and 〈100〉 edge dislocation in NiAl intermetallics were investigated. The results show that 〈100〉 edge dislocation expands along [110] and \documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document} $$[\bar 111]$$ \end{document} orientation on the (001) slip plane. The core structure of 〈100〉 edge dislocation on (001) plane is like a ”butterfly”, while it is very compact when it lies on {110} slip plane. So NiAl will have a 〈100〉 {110} slip system in stead of 〈100〉 {100} slip system, as experiments showed. 〈110〉 edge dislocation has a more expanded core structure and the atoms of dislocation core distort more heavily. None dislocation dissociation was found in the studied dislocations. The outlines of dislocation core structures change very little after a row of point defects are introduced in them, which can be explained by point defects’ little effects on the stress field around dislocation core. The results also show that it is hard to change dislocation core structure by decreasing alloy order using the method of introducing limited point defects into the alloy.