SKM 2021 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
MM: Fachverband Metall- und Materialphysik
MM 6: Topical Session Interface-Dominated Phenomena - Thermodynamics
MM 6.1: Hauptvortrag
Mittwoch, 29. September 2021, 10:00–10:30, H8
CALPHAD-informed density-based grain boundary thermodynamics — •Reza Darvishi Kamachali1, Lei Wang1, Linlin Li2, Anna Manzoni1, Birgit Skrotzki1, and Gregory Thompson3 — 1Federal Institute for Materials Research and Testing (BAM), Unter den Eichen 87, 12205 Berlin — 2State Key Laboratory of Rolling and Automation, Northeastern University, Shenyang 110819, PR China — 3University of Alabama, Department of Metallurgical Materials Engineering, 35487 Tuscaloosa, AL, USA
The Gibbs free energy of a grain boundary is a complex thermodynamic function of temperature, pressure, and composition. These complexities add to the intrinsic crystallographic and chemical constraints imposed by the adjacent bulk phase. Recently we have proposed a density-based model for assessing grain boundary thermodynamics that enables a CALPHAD-informed description of the grain boundary. As such, the Gibbs free energy of the grain boundary is directly linked to available CALPHAD thermodynamic data. In this talk, new aspects of interfacial segregation and phase transformation are revealed by benchmarking the current model for various experimental cases, including several steels, high-entropy alloys and aluminum alloys. The effects of elastic interactions on the grain boundary segregation and the application of the model to a nanocrystalline Pt-Au alloy, with numerous grain boundaries of various characters, will be discussed.