Many-Body Potential for Point Defect Clusters in Fe-C Alloys
Access Status
Open access
Authors
Lau, T.
Forst, C.
Lin, X.
Gale, Julian
Yip, S.
Van Vliet, K.
Date
2007Type
Journal Article
Metadata
Show full item recordCitation
Lau, Timothy T. and Forst, Clemens J. and Lin, Xi and Gale, Julian D. and Yip, Sidney and Van Vliet, Krystyn J. 2007. Many-Body Potential for Point Defect Clusters in Fe-C Alloys. Physical Review Letters. 98 (21):215501 [4 pp.]
Source Title
Physical Review Letters
Faculty
Department of Applied Chemistry
Division of Engineering, Science and Computing
Faculty of Science
Remarks
Copyright © 2007 by the American Physical Society
Collection
Abstract
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.
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