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First-principles calculations of β″-Mg5Si6/α-Al interfaces
- Source :
-
Acta Materialia . Oct2007, Vol. 55 Issue 17, p5934-5947. 14p. - Publication Year :
- 2007
-
Abstract
- Abstract: The metastable β″-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 β″-Mg5Si6 and α-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. [Copyright &y& Elsevier]
Details
- Language :
- English
- ISSN :
- 13596454
- Volume :
- 55
- Issue :
- 17
- Database :
- Academic Search Index
- Journal :
- Acta Materialia
- Publication Type :
- Academic Journal
- Accession number :
- 26681996
- Full Text :
- https://doi.org/10.1016/j.actamat.2007.06.045