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Effects of Aluminum and Molybdenum on the Phase Stability of Iron-Chromium Alloys: A First-Principles Study

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Abstract

The interaction between solute atoms is critical to the thermodynamic behavior of Fe-Cr alloys, but the effects of non-dilute Al and Mo on the Fe-Cr phase stability and vacancy formation energy are not clearly understood. In this study, density functional theory, cluster expansion, and Monte Carlo simulation are used to predict the effects of ternary solute elements on the thermodynamic properties in multicomponent Fe-Cr alloys. The machine learning regression approach is applied to train and construct energy models that accurately describe the complex chemical interactions. The computational outcomes include the prediction of the partial ternary phase diagram, mixing enthalpy, and vacancy formation energy for different compositions. The phase boundary calculation predicts a pronounced change of Cr solubility in bcc Fe by the addition of Al and the rejection of Al atoms from α′ precipitates. The mixing enthalpy calculation shows that Mo may also reduce the Cr solubility in bcc Fe. Additionally, the simulations show that non-dilute Cr decreases the vacancy formation energy in bcc Fe, while adding Al results in a less significant effect. The results demonstrate important applications of using machine learning energy models to study model or commercial alloys with multicomponent solute species and point defects.

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Acknowledgements

This work was funded by the US Department of Energy’s Advanced Materials and Manufacturing Technologies program. This research made use of the resources of the High-Performance Computing Center at Idaho National Laboratory, which is supported by the Office of Nuclear Energy of the US Department of Energy and the Nuclear Science User Facilities. This manuscript has been authored by Battelle Energy Alliance, LLC under Contract No. DE-AC07-05ID14517 with the US Department of Energy. The United States Government retains, and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a nonexclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes.

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  1. Idaho National Laboratory, 955 MK Simpson Boulevard, Idaho Falls, ID, 83415, USA

    Jia-Hong Ke & Andrea M. Jokisaari

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  1. Jia-Hong Ke
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Ke, JH., Jokisaari, A.M. Effects of Aluminum and Molybdenum on the Phase Stability of Iron-Chromium Alloys: A First-Principles Study. JOM 75, 3208–3217 (2023). https://doi.org/10.1007/s11837-023-05909-0

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