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...
Saved in:
Main Authors: | , , , , |
---|---|
Other Authors: | |
Format: | Article |
Language: | English |
Published: |
2022
|
Subjects: | |
Online Access: | https://hdl.handle.net/10356/160156 |
Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Institution: | Nanyang Technological University |
Language: | English |
id |
sg-ntu-dr.10356-160156 |
---|---|
record_format |
dspace |
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 |
_version_ |
1738844792738021376 |