First-principles study of the nucleation and stability of ordered precipitates in ternary Al-Sc-Li alloys

First-principles density functional calculations are used to study the nucleation and stability of Ll(2)-ordered precipitates in Al-Sc-Li alloys. For dilute Al alloys, there are three possible ordered Ll(2) precipitates: Al3Sc, Al3Li and an Al3Sc/Al3Li core/shell structure. To calculate the nucleation behavior, information about bulk thermodynamics (both static total energies and vibrational free energies), interfacial energetics and coherency strain is required. The study finds the following: (1) the coherency strain energies for forming coherent interfaces between Al/Al3Sc, Al/Al3Li and Al3Sc/Al3Li are relatively small, owing to the small atomic size mismatches in these systems; (2) the sublattice site preferences of Sc and Li are calculated, and it is demonstrated that Sc and Li share the same sublattice sites in both Al3Sc(Ll(2)) and Al3Li(Ll(2)), in agreement with recent experimental results; (3) the calculated solubilities of Sc and Li in alpha-Al alloys are in good agreement with experimental values and, for Sc, agree well with prior first-principles results; (4) the interfacial energies for Al/Al3Sc, Al/Al3Li and Al3Sc/Al3Li for (1 0 0), (1 1 0) and (1 1 1) interfaces are calculated: the values of the Al/Al3Sc interfacial energies are significantly larger than those of the Al/Al3Li and Al3Sc/Al3Li interfaces; (5) combining the bulk and interfacial energies yields the nucleation barriers and critical radii for Al3Sc and Al-3 Li precipitates; and (6) the energetic stability of the Al3Sc/Al3Li core/shell structure is compared with individual Al3Sc and Al3Li nuclei, and the range of precipitate sizes for which the core/shell structure is energetically favored is determined quantitatively. (C) 2011 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.