First-principles calculations of b-Mg5Si6/a-Al interfaces

The metastable b-Mg5Si6 phase is often the most effective hardening precipitate in Al-rich Al–Mg–Si alloys. Two important factors that control the precipitate morphology are the strain energy and the interfacial energy between the precipitate and the matrix. By means of a first-principles supercell approach and density functional theory calculations, we have studied the interfacial properties between b-Mg5Si6 and a-Al. We carefully construct a large number of interfacial cells in order to elucidate preferred interfacial terminations and orientations, as well as atom alignment and intermixing across the interface. Each of the low-energy interfaces we found possesses two key attributes: a high number of Al–Si bonds across the interface, and a face-centered cubic topological alignment of atoms across those interfaces. Our first-principles results yield quantitative values for the interfacial energies, lattice mismatches and strain energies that can be used in future predictions of precipitate morphologies as a function of size. 2007 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.