TY - CONF A1 - Darvishi Kamachali, Reza A1 - Wang, Lei A1 - Lin, L. L. A1 - Manzoni, Anna Maria A1 - Skrotzki, Birgit A1 - Thompson, G. B. T1 - CALPHAD-informed density-based grain boundary thermodynamics N2 - 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 with 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. T2 - DPG (Deutsche Physiker Gesellschaft) CY - Online meeting DA - 27.09.2021 KW - Density-based model KW - Defects thermodynamics KW - Defects phase diagram KW - CALPHAD KW - Crystal Defects PY - 2021 AN - OPUS4-53556 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -