Fully coupled segregation and precipitation kinetics model with ab initio input for the Fe-Au system
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in: Acta materialia, Jahrgang 244.2023, Nr. 1 January, 118577, 01.01.2023.
Publikationen: Beitrag in Fachzeitschrift › Artikel › Forschung › (peer-reviewed)
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TY - JOUR
T1 - Fully coupled segregation and precipitation kinetics model with ab initio input for the Fe-Au system
AU - Scheiber, Daniel
AU - Svoboda, Jiří
AU - Fischer, Franz-Dieter
AU - Böhm, Helmut J.
AU - Romaner, Lorenz
N1 - Publisher Copyright: © 2022 Acta Materialia Inc.
PY - 2023/1/1
Y1 - 2023/1/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85145615429&partnerID=8YFLogxK
U2 - 10.1016/j.actamat.2022.118577
DO - 10.1016/j.actamat.2022.118577
M3 - Article
VL - 244.2023
JO - Acta materialia
JF - Acta materialia
SN - 1359-6454
IS - 1 January
M1 - 118577
ER -
