A Modified Embedded-Atom Method Potential for a Quaternary Fe-Cr-Si-Mo Solid Solution Alloy
Name
materials-16-02825.pdf
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1.86 MB
Format
Adobe PDF
Checksum (MD5)
becd466454ce55ff800c482eaa4b9678
Author(s)
Paul, Shiddartha
Schwen, Daniel
Short, Michael P.
Momeni, Kasra
Date Issued
April 1, 2023
Publisher
Multidisciplinary Digital Publishing Institute
Citation
Materials 16 (7): 2825 (2023)
Version
Final published version
Abstract
Ferritic-martensitic steels, such as T91, are candidate materials for high-temperature applications, including superheaters, heat exchangers, and advanced nuclear reactors. Considering these alloys’ wide applications, an atomistic understanding of the underlying mechanisms responsible for their excellent mechano-chemical properties is crucial. Here, we developed a modified embedded-atom method (MEAM) potential for the Fe-Cr-Si-Mo quaternary alloy system—i.e., four major elements of T91—using a multi-objective optimization approach to fit thermomechanical properties reported using density functional theory (DFT) calculations and experimental measurements. Elastic constants calculated using the proposed potential for binary interactions agreed well with ab initio calculations. Furthermore, the computed thermal expansion and self-diffusion coefficients employing this potential are in good agreement with other studies. This potential will offer insightful atomistic knowledge to design alloys for use in harsh environments.
MIT Department
Massachusetts Institute of Technology. Department of Nuclear Science and Engineering
Terms of Use
Creative Commons Attribution
Persistent DSpace Link
DOI of Published Version
https://doi.org/10.3390/ma16072825
