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

doi:10.1016/j.actamat.2022.118577

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

Research output: Contribution to journal › Article › Research › peer-review

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.

Original language	English
Article number	118577
Number of pages	11
Journal	Acta materialia
Volume	244.2023
Issue number	1 January
Early online date	29 Nov 2022
DOIs	https://doi.org/10.1016/j.actamat.2022.118577
Publication status	Published - 1 Jan 2023

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10.1016/j.actamat.2022.118577

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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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AU - Scheiber, Daniel

AU - Svoboda, Jiří

AU - Fischer, Franz-Dieter

AU - Böhm, Helmut J.

AU - Romaner, Lorenz

PY - 2023/1/1

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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.

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VL - 244.2023

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JF - Acta materialia

IS - 1 January

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

Abstract

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