Dresden 2014 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 18: Poster Session
MM 18.19: Poster
Monday, March 31, 2014, 18:00–20:00, P4
Heat capacity of Al3FeSi2: Quasiharmonic approximation versus Neumann-Kopp rule and measurement — •Lilit Amirkhanyan1, Torsten Weissbach1, Thomas Gruber1, Olga Fabrichnaya2, Tilo Zienert2, and Jens Kortus1 — 1Institute of Theoretical Physics, TU Bergakademie Freiberg, Leipziger Str. 23, D-09596 Freiberg, Germany — 2Institute of Materials Science, TU Bergakademie Freiberg, Gustav-Zeuner-Straße 5, D-09595 Freiberg, Germany
Thermodynamic databases are an important tool for the simulation of solid state reactions and phase diagrams. In cases when the thermodynamic data are not available for a certain compound, they are calculated in approximation from elemental data (Neumann-Kopp rule [1]). Here we compare experimental DSC data with the Neumann-Kopp rule and first-principles calculations based on DFT and the quasiharmonic approximation. The compound in question is the τ4-AlFeSi phase, a ternary light-metal alloy from the Aluminium-rich side of the system. We show that the DFT-QHA calculations are in good accord with the measured heat capacity (cp), while the N-K rule suffers several shortcomings.
[1] J. Leitner et al., Thermochimica Acta, 2010