Regensburg 2016 – wissenschaftliches Programm
MM 35.4: Vortrag
Mittwoch, 9. März 2016, 12:30–12:45, H52
First-principles investigations on intermetallic є-Al5Fe2 phase — •Lilit Amirkhanyan and Jens Kortus — TU Bergakademie Freiberg, Institute for Theoretical Physics, Germany
The iron-aluminum system is of commercial and technical interest, as it has low density, high thermal conductivity, high strength and formability. The є-Al5Fe2 structure is a high-temperature phase in the Al-Fe binary system, which is stable between 1368 K - 1504 K .
We investigated the є-Al5Fe2 intermetallic phase, using density functional theory (PAW pseudopotential) calculations in order to understand the Al and Fe preferred sites. Our study focused of four different possible crystallographic site changes between Al-Fe positions. For each case we optimized the structure, minimizing the ground-state energy, the atomic forces and the stresses. This structure was then used to calculate the bulk module. The elastic properties contain information on the stability of the investigated structures. Further, we investigated the magnetism in the phase.
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