Effect of composition on antiphase boundary energy inNi3Albased alloys:Ab initiocalculations

Abstract

The effect of composition on the antiphase boundary (APB) energy of Ni-based $\mathrm{L}{1}_{2}$-ordered alloys is investigated by ab initio calculations employing the coherent potential approximation. The calculated APB energies for the {111} and {001} planes reproduce experimental values of the APB energy. The APB energies for the nonstoichiometric ${\ensuremath{\gamma}}^{\ensuremath{'}}$ phase increase with Al concentration and are in line with the experiment. The magnitude of the alloying effect on the APB energy correlates with the variation of the ordering energy of the alloy according to the alloying element's position in the $3d$ row. The elements from the left side of the $3d$ row increase the APB energy of the Ni-based $\mathrm{L}{1}_{2}$-ordered alloys, while the elements from the right side slightly affect it except Ni. The way to predict the effect of an addition on the {111} APB energy in a multicomponent alloy is discussed.