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MM: Fachverband Metall- und Materialphysik
MM 47: Poster Session II
MM 47.22: Poster
Mittwoch, 14. März 2018, 18:30–19:45, Poster C
Phase equilibria, first-principle calculations, and thermodynamic modeling of Zn-Ti system — •Songmao Liang1, Harish K. Singh2, Chen Shen2, Hongbin Zhang2, and Rainer Schmid-Fetzer1 — 1Institute of Metallurgy, TU Clausthal — 2Institute of Materials Science, TU Darmstadt
The phase diagram of Ti-Zn system is of great importance for Zn alloys development and galvanizing process. The addition of Ti in Zn alloys can refine the grain size and improve the creepy resistance. Coatings with different colors can be achieved by adding Ti in the anodizing or in the galvanizing bath. However, the phase diagram of Ti-Zn system is still under debate due to the experimental difficulties such as the melting point of Ti is much higher than the boiling point of Zn which makes it challenging to prepare pure Ti-Zn alloy samples. In this work, we used quasi-harmonic approximation to calculate the finite temperature thermodynamic properties of Ti-Zn intermetallics. Based on the first-principles phonon calculations, we determined the enthalpy of formation, entropy and heat capacity, and compared with experimental phase equilibrium data. We performed a systematic CALPHAD modeling and developed a comprehensive thermodynamic description of the Ti-Zn system. The calculated phase diagram is in good agreement with experimental data than the previous modeling. Our work also sheds light on the incorporation of first-principles calculations with experimental data for CALPHAD thermodynamic assessment.