0570491 - ÚFM 2024 RIV GB eng J - Journal Article
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
Institutional support: RVO:68081723
Keywords : Grain boundary segregation * Kinetics * Phase boundaries * Precipitation * Thermodynamics
OECD category: Thermodynamics
Impact factor: 9.4, year: 2022
Method of publishing: Limited access
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.
Permanent Link: https://hdl.handle.net/11104/0341788