Many-Body Potential for Point Defect Clusters in Fe-C Alloys
Modeling the consequences of crystalline defects requires efficient interaction sampling. Empirical potentials can identify relevant pathways if the energetics and configurations of competing defects are captured. Here, we develop such a potential for an alloy of arbitrary point defect concentration...
| Main Authors: | , , , , , |
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| Format: | Journal Article |
| Published: |
The American Physical Society
2007
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| Online Access: | http://hdl.handle.net/20.500.11937/4289 |
| _version_ | 1848744473949896704 |
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| author | Lau, T. Forst, C. Lin, X. Gale, Julian Yip, S. Van Vliet, K. |
| author_facet | Lau, T. Forst, C. Lin, X. Gale, Julian Yip, S. Van Vliet, K. |
| author_sort | Lau, T. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Modeling the consequences of crystalline defects requires efficient interaction sampling. Empirical potentials can identify relevant pathways if the energetics and configurations of competing defects are captured. Here, we develop such a potential for an alloy of arbitrary point defect concentration, body-centered cubic -aFe supersaturated in C. This potential successfully calculates energetically favored defects, and predicts formation energies and configurations of multicarbon-multivacancy clusters that were not attainable with existing potentials or identified previously via ab initio methods. |
| first_indexed | 2025-11-14T06:02:02Z |
| format | Journal Article |
| id | curtin-20.500.11937-4289 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T06:02:02Z |
| publishDate | 2007 |
| publisher | The American Physical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-42892017-09-13T16:02:58Z Many-Body Potential for Point Defect Clusters in Fe-C Alloys Lau, T. Forst, C. Lin, X. Gale, Julian Yip, S. Van Vliet, K. Modeling the consequences of crystalline defects requires efficient interaction sampling. Empirical potentials can identify relevant pathways if the energetics and configurations of competing defects are captured. Here, we develop such a potential for an alloy of arbitrary point defect concentration, body-centered cubic -aFe supersaturated in C. This potential successfully calculates energetically favored defects, and predicts formation energies and configurations of multicarbon-multivacancy clusters that were not attainable with existing potentials or identified previously via ab initio methods. 2007 Journal Article http://hdl.handle.net/20.500.11937/4289 10.1103/PhysRevLett.98.215501 The American Physical Society fulltext |
| spellingShingle | Lau, T. Forst, C. Lin, X. Gale, Julian Yip, S. Van Vliet, K. Many-Body Potential for Point Defect Clusters in Fe-C Alloys |
| title | Many-Body Potential for Point Defect Clusters in Fe-C Alloys |
| title_full | Many-Body Potential for Point Defect Clusters in Fe-C Alloys |
| title_fullStr | Many-Body Potential for Point Defect Clusters in Fe-C Alloys |
| title_full_unstemmed | Many-Body Potential for Point Defect Clusters in Fe-C Alloys |
| title_short | Many-Body Potential for Point Defect Clusters in Fe-C Alloys |
| title_sort | many-body potential for point defect clusters in fe-c alloys |
| url | http://hdl.handle.net/20.500.11937/4289 |