Solute and vacancy segregation to a/4<1 1 1> and a/2<1 0 0> antiphase domain boundaries in Fe3Al

Segregation of solute atoms and vacancies to antiphase domain boundaries (APDBs) in Fe–Al alloys near the stoichiometry Fe3Al (Fe–22–28 at.% Al) was studied using a phase-field model based on the Bragg–Williams approximation. Local equilibrium vacancy concentration was determined from experimental data for vacancy formation enthalpy and the configurational entropy of vacancies assuming that the formation enthalpy is independent of long-range order and chemical composition. Fe atoms and vacancies segregate to APDB with the phase-shift vector a/2<1 0 0>(D03-APDB) in crystals with stoichiometric composition (Fe–25 at.% Al) and with the Fe-rich composition, whereas both of them tend to be depleted in Al-rich crystals. On the other hand, Fe atoms and vacancies both segregate on APDBs with the phase-shift vector a/4<1 1 1>(B2-APDB) in all compositions studied. The effects of vacancy segregation on APDB energy and thickness is negligibly small; however, the vacancy concentration at the center of APDBs can be up to 80% larger than in the bulk, and therefore it is anticipated that the mobility of APDBs can be significantly affected by the segregation of vacancies as well as by that of solute atoms.