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

0570491 - ÚFM 2024 RIV GB eng J - Článek v odborném periodiku
Scheiber, D. - Svoboda, Jiří - Fischer, F. D. - Böhm, H. J. - Romaner, L.
Fully coupled segregation and precipitation kinetics model with ab initio input for the Fe-Au system.
Acta Materialia. Roč. 244, JAN (2023), č. článku 118577. ISSN 1359-6454. E-ISSN 1873-2453
Institucionální podpora: RVO:68081723
Klíčová slova: Grain boundary segregation * Kinetics * Phase boundaries * Precipitation * Thermodynamics
Obor OECD: Thermodynamics
Impakt faktor: 9.4, rok: 2022
Způsob publikování: Omezený přístup
https://www.sciencedirect.com/science/article/pii/S1359645422009521?via%3Dihub

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.
Trvalý link: https://hdl.handle.net/11104/0341788