| Stability and mobility of mono- and di-interstitials in alpha-Fe. | |
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MedLine Citation:
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PMID: 15169167 Owner: NLM Status: PubMed-not-MEDLINE |
Abstract/OtherAbstract:
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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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Authors:
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Chu-Chun Fu; F Willaime; P Ordejón |
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Publication Detail:
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Type: Journal Article Date: 2004-04-30 |
Journal Detail:
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Title: Physical review letters Volume: 92 ISSN: 0031-9007 ISO Abbreviation: Phys. Rev. Lett. Publication Date: 2004 Apr |
Date Detail:
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Created Date: 2004-05-31 Completed Date: 2004-06-29 Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 0401141 Medline TA: Phys Rev Lett Country: United States |
Other Details:
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Languages: eng Pagination: 175503 Citation Subset: - |
Affiliation:
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Service de Recherches de Métallurgie Physique, CEA/Saclay, 91191 Gif-sur-Yvette Cedex, France. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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