Regensburg 2016 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 2: Topical session: Integrated computational materials engineering for design of new materials I
MM 2.3: Vortrag
Montag, 7. März 2016, 11:00–11:15, H38
Heat capacity of the quaternary Q phase in Al-Cu-Mg-Si: a combined ab-initio, phonon and compound energy formalism approach — •Ali Zendegani1, Fritz Körmann1, Tilmann Hickel1, Bengt Hallstedt2, and Jörg Neugebauer1 — 1Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf, Germany — 2Rheinisch-Westfälische Technische Hochschule Aachen, Aachen, Germany
The Q phase is an important quaternary precipitate in aluminum-based alloys that contain Mg, Si and Cu. These alloys belong to the most promising materials in automotive and aircraft engineering. To tailor their mechanical characteristics via heat treatments, a precise knowledge of their precipitation properties is essential.
In order to achieve an improved thermochemical parameter set of the Q phase, we have performed a combined first-principles, phonon and compound energy formalism approach on this phase to investigate its heat capacity. For a fair comparison with available experimental data, the impact of lattice vibrations on the site occupancy of sublattices has also been taken into account. Excellent agreement with experimental data demonstrates the high predictive power of our first-principles approach [1].
[1] A. Löffler, A. Zendegani, J. Gröbner, M. Hampl, R. Schmid-Fetzer, H. Engelhardt, M. Rettenmayr, F. Körmann, T.Hickel, J. Neugebauer, Journal of Phase Equilibria and Diffusion, in press