The DOI matches its Crossref record; 10 of the 10 references it cites were found in a registry or an index.
Stability and Mobility of Mono- and Di-Interstitials inα-Fe
Abstract
We report a detailed ab initio study of the stability and migration of self-interstitial atoms (SIAs) and di-interstitials (di-SIAs) in alpha-Fe. The <110> dumbbell is confirmed to be the most stable SIA configuration, 0.7 eV below the <111> dumbbell. The lowest-energy migration path corresponds to a nearest-neighbor translation-rotation jump with a barrier of 0.34 eV. The most stable configuration for di-SIAs consists of <110> parallel dumbbells. Their migration mechanism is similar to that for SIAs, with an activation energy of 0.42 eV. These results are at variance with predictions from existing empirical potentials and allow one to reconcile theory with experiments.
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Cites
The SIESTA method for ab initio order-N materials simulation
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Self-citationDevelopment of new interatomic potentials appropriate for crystalline and liquid iron
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Second nearest-neighbor modified embedded atom method potentials for bcc transition metals
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Ab initio calculations of defects in Fe and dilute Fe-Cu alloys
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Displacement Damage in Irradiated Metals and Semiconductors
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Multiscale modelling of plastic flow localization in irradiated materials
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Cited by
Multiscale modelling of defect kinetics in irradiated iron
Fu, C.-C., Torre, J. D., Willaime, F., Bocquet, J.-L., & Barbu, A. (2005) · Nature Materials · doi:10.1038/nmat1286 · Cited by 522
Self-citationAb initio study of Cr interactions with point defects in bcc Fe
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Dragoni, D., Daff, T. D., Csányi, G., & Marzari, N. (2018) · Physical Review Materials · doi:10.1103/physrevmaterials.2.013808 · Cited by 284
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Metadata
- Authors
- Fu, C.-C., Willaime, F., & Ordejón, P.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2004-04-30
- Volume
- 92
- Issue
- 17
- Pages
- 175503-175503
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2056307087
- Cited by
- 448
- References
- 10
- FWCI
- 15.41
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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