Berlin 2015 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 17: Postersession I

MM 17.9: Poster

Montag, 16. März 2015, 18:00–20:00, Poster E

A density functional theory study on elastic and thermodynamic characteristics of Al5Fe2 — •René Wirnata, Lilit Amirkhanyan, and Jens Kortus — Institute of Theoretical Physics, TU Freiberg, Deutschland

Based on density functional theory calculations, the η-Al-Fe binary phase of the quasi-crystal Al5Fe2 was studied. Since these calculations require an ideal crystal, an approximant for the starting structure [1], which contains channels of partially occupied sites, had to be constructed. Thermodynamic properties like the heat capacity at constant pressure and volume or the thermal expansion coefficient were calculated using the quasi-harmonic approximation. In addition, the elastic properties of this system as well as the magnetic Stoner criterion were analyzed.

For the heat capacity, the theoretical results could be compared with three experimental data sets [2,3,4]. In case the electronic contribution was incorporated, excellent agreement with two of these studies can be reported.

[1] U. Burkhardt et al., Acta Cryst. Sec. B 50, 313-316 (1994)

[2] Ji Chi et al., Phys. Rev. B 82, 174419 (2010)

[3] J. Seidel, TU Freiberg - Institute of Physical Chemistry

[4] T. Zienert, TU Freiberg - Institute of Material Sciences

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