A modified embedded-atom potential for Fe-Cr-Si alloys

We developed a modified embedded atom method (MEAM) potential for Fe-Cr-Si ternary systems. These alloys have superior corrosion and crack resistance, making them candidate materials for several engineering applications such as accident-tolerant fuel cladding. We used a multiobjective optimization a...

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Main Authors: Paul, Shiddartha, Muralles, Mario, Schwen, Daniel, Short, Michael, Momeni, Kasra
Other Authors: School of Materials Science and Engineering
Format: Article
Language:English
Published: 2022
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Online Access:https://hdl.handle.net/10356/160156
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Institution: Nanyang Technological University
Language: English
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spelling sg-ntu-dr.10356-1601562022-07-14T01:16:46Z A modified embedded-atom potential for Fe-Cr-Si alloys Paul, Shiddartha Muralles, Mario Schwen, Daniel Short, Michael Momeni, Kasra School of Materials Science and Engineering Engineering::Materials Thermal-Expansion Coefficient Interatomic Potentials We developed a modified embedded atom method (MEAM) potential for Fe-Cr-Si ternary systems. These alloys have superior corrosion and crack resistance, making them candidate materials for several engineering applications such as accident-tolerant fuel cladding. We used a multiobjective optimization approach to match Fe-Cr-Si's elastic constants, ground-state energies, and structural parameters with ab initio calculations. The potential has been parameterized by fitting to a set of literature values obtained using density functional theory (DFT) or experimental studies. The developed potential was used in molecular dynamics (MD) simulations to extract mechanical and thermal properties. We obtained the calculated elastic constants for Fe-Cr-Si binary interactions using the proposed potential, agreeing with ab initio calculations. Our calculated self-diffusion coefficient values and defect formation energy using this potential are in good agreement with the previous literature. Therefore, the developed potential can investigate the fundamental behaviors on an atomic scale under harsh conditions like elevated temperature and irradiation. This project is partly supported by DoE-ARPA-E OPEN (DE-AR0001066) and the NSF-CAREER under NSF cooperative agreement CBET-2042683. 2022-07-14T01:16:46Z 2022-07-14T01:16:46Z 2021 Journal Article Paul, S., Muralles, M., Schwen, D., Short, M. & Momeni, K. (2021). A modified embedded-atom potential for Fe-Cr-Si alloys. Journal of Physical Chemistry C, 125(41), 22863-22871. https://dx.doi.org/10.1021/acs.jpcc.1c07021 1932-7447 https://hdl.handle.net/10356/160156 10.1021/acs.jpcc.1c07021 2-s2.0-85117714308 41 125 22863 22871 en Journal of Physical Chemistry C © 2021 American Chemical Society. All rights reserved.
institution Nanyang Technological University
building NTU Library
continent Asia
country Singapore
Singapore
content_provider NTU Library
collection DR-NTU
language English
topic Engineering::Materials
Thermal-Expansion Coefficient
Interatomic Potentials
spellingShingle Engineering::Materials
Thermal-Expansion Coefficient
Interatomic Potentials
Paul, Shiddartha
Muralles, Mario
Schwen, Daniel
Short, Michael
Momeni, Kasra
A modified embedded-atom potential for Fe-Cr-Si alloys
description We developed a modified embedded atom method (MEAM) potential for Fe-Cr-Si ternary systems. These alloys have superior corrosion and crack resistance, making them candidate materials for several engineering applications such as accident-tolerant fuel cladding. We used a multiobjective optimization approach to match Fe-Cr-Si's elastic constants, ground-state energies, and structural parameters with ab initio calculations. The potential has been parameterized by fitting to a set of literature values obtained using density functional theory (DFT) or experimental studies. The developed potential was used in molecular dynamics (MD) simulations to extract mechanical and thermal properties. We obtained the calculated elastic constants for Fe-Cr-Si binary interactions using the proposed potential, agreeing with ab initio calculations. Our calculated self-diffusion coefficient values and defect formation energy using this potential are in good agreement with the previous literature. Therefore, the developed potential can investigate the fundamental behaviors on an atomic scale under harsh conditions like elevated temperature and irradiation.
author2 School of Materials Science and Engineering
author_facet School of Materials Science and Engineering
Paul, Shiddartha
Muralles, Mario
Schwen, Daniel
Short, Michael
Momeni, Kasra
format Article
author Paul, Shiddartha
Muralles, Mario
Schwen, Daniel
Short, Michael
Momeni, Kasra
author_sort Paul, Shiddartha
title A modified embedded-atom potential for Fe-Cr-Si alloys
title_short A modified embedded-atom potential for Fe-Cr-Si alloys
title_full A modified embedded-atom potential for Fe-Cr-Si alloys
title_fullStr A modified embedded-atom potential for Fe-Cr-Si alloys
title_full_unstemmed A modified embedded-atom potential for Fe-Cr-Si alloys
title_sort modified embedded-atom potential for fe-cr-si alloys
publishDate 2022
url https://hdl.handle.net/10356/160156
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