TY - CONF A1 - Wallis, Theophilus A1 - Darvishi Kamachali, Reza T1 - Density-based phase field modelling of the interplay between grain boundary segregation transition and structure N2 - Grain boundary (GB) chemical and structural variations can significantly influence materials performance. The former is generally ascribed to the structural gradient between the grain and GB. While GB segregation may be accompanied by chemical and structural variations, clear insights about the GB’s thermodynamic phase behaviour upon coupling between its chemistry and structure is lacking. Using the CALPHAD integrated density-based phase field model, we study the co-evolution of GB’s structure and segregation in Fe-Mn alloys. We found that the GB segregation transition is amplified if its structure can respond to chemical variation. Additionally, the coupling between GB structural and segregation evolution was found to enable co-existence of the spinodally formed low- and high-Mn phases within the GB. In the light of atomistic simulations, we expand on investigating the correlation between the parameters that characterise the GB density map with GB properties. T2 - TMS 2023 CY - San Diego, California, USA DA - 19.03.2023 KW - Grain boundary engineering KW - Density-based phase-field modelling KW - Microstructure design PY - 2023 AN - OPUS4-57970 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -