Fully coupled segregation and precipitation kinetics model with ab initio input for the Fe-Au system

Daniel Scheiber, Jiří Svoboda, Franz-Dieter Fischer, Helmut J. Böhm, Lorenz Romaner

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For designing new and improved materials, predictive modeling of precipitation and segregation kinetics is required. So far, no modeling approach is available that couples precipitation with ab initio segregation data. We derive the mathematical basis for a model to describe segregation and precipitation kinetics with grain boundary segregation energies obtained from ab initio simulations. The model is implemented rigorously and validated with experimental data on a Fe-Au system from literature.

Original languageEnglish
Article number118577
Number of pages11
JournalActa materialia
Issue number1 January
Early online date29 Nov 2022
Publication statusPublished - 1 Jan 2023

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