Record link: 
http://hdl.handle.net/20.500.12708/142036
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Title: 
Fully coupled segregation and precipitation kinetics model with ab initio input for the Fe-Au system
en
Citation: 
Scheiber, D., Svoboda, J., Fischer, F. D., Böhm, H. J., & Romaner, L. (2023). Fully coupled segregation and precipitation kinetics model with ab initio input for the Fe-Au system. Acta Materialia, 244, Article 118577. https://doi.org/10.1016/j.actamat.2022.118577
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Publisher DOI: 
10.1016/j.actamat.2022.118577
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Publication Type: 
Article - Original Research Article
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Language: 
English
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Authors: 
Scheiber, D. 
Svoboda, Jiri 
Fischer, F.D. 
Böhm, H.J. 
Romaner, L. 
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Organisational Unit: 
E317-01 - Forschungsbereich Leichtbau 
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Journal: 
Acta Materialia 
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ISSN: 
1359-6454
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Date (published): 
1-Jan-2023
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Publisher: 
PERGAMON-ELSEVIER SCIENCE LTD
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Peer reviewed: 
Yes
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Keywords: 
Grain boundary segregation; Kinetics; Phase boundaries; Precipitation; Thermodynamics
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Abstract: 
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.
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Research Areas: 
Special and Engineering Materials: 30%
Modeling and Simulation: 70%
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Science Branch: 
2030 - Maschinenbau: 80%
2050 - Werkstofftechnik: 20%
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