Point defect stability in a semicoherent metallic interface
We present a comprehensive density functional theory (DFT) -based study of different aspects of one vacancy and He impurity atom behavior at semicoherent interfaces between the low-solubility transition metals Cu and Nb. Such interfaces have not been previously modeled using DFT. A thorough analysis...
| Main Authors: | , , |
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| Other Authors: | |
| Format: | Article |
| Language: | English |
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American Physical Society
2015
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| Online Access: | http://hdl.handle.net/1721.1/94529 https://orcid.org/0000-0003-3949-0441 |
| _version_ | 1826202324858568704 |
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| author | Iglesias, R. Demkowicz, Michael J. Gonzalez, C. |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Iglesias, R. Demkowicz, Michael J. Gonzalez, C. |
| author_sort | Iglesias, R. |
| collection | MIT |
| description | We present a comprehensive density functional theory (DFT) -based study of different aspects of one vacancy and He impurity atom behavior at semicoherent interfaces between the low-solubility transition metals Cu and Nb. Such interfaces have not been previously modeled using DFT. A thorough analysis of the stability and mobility of the two types of defects at the interfaces and neighboring internal layers has been performed and the results have been compared to the equivalent cases in the pure metallic matrices. The different behavior of fcc and bcc metals on both sides of the interface has been specifically assessed. The modeling effort undertaken is the first attempt to study the stability and defect energetics of noncoherent Cu/Nb interfaces from first principles, in order to assess their potential use in radiation-resistant materials. |
| first_indexed | 2024-09-23T12:05:43Z |
| format | Article |
| id | mit-1721.1/94529 |
| institution | Massachusetts Institute of Technology |
| language | English |
| last_indexed | 2024-09-23T12:05:43Z |
| publishDate | 2015 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | mit-1721.1/945292022-10-01T08:04:42Z Point defect stability in a semicoherent metallic interface Iglesias, R. Demkowicz, Michael J. Gonzalez, C. Massachusetts Institute of Technology. Department of Materials Science and Engineering Demkowicz, Michael J. We present a comprehensive density functional theory (DFT) -based study of different aspects of one vacancy and He impurity atom behavior at semicoherent interfaces between the low-solubility transition metals Cu and Nb. Such interfaces have not been previously modeled using DFT. A thorough analysis of the stability and mobility of the two types of defects at the interfaces and neighboring internal layers has been performed and the results have been compared to the equivalent cases in the pure metallic matrices. The different behavior of fcc and bcc metals on both sides of the interface has been specifically assessed. The modeling effort undertaken is the first attempt to study the stability and defect energetics of noncoherent Cu/Nb interfaces from first principles, in order to assess their potential use in radiation-resistant materials. Seventh Framework Programme (European Commission) (Project RAD-INTERFACES) Spain. Ministerio de Economia y Competividad (Project NANO-EXTREM, Ref. MAT2012-38541) United States. Dept. of Energy. Office of Basic Energy Sciences (Award 2008LANL1026) 2015-02-13T16:57:18Z 2015-02-13T16:57:18Z 2015-02 2015-01 2015-02-11T23:00:05Z Article http://purl.org/eprint/type/JournalArticle 1098-0121 1550-235X http://hdl.handle.net/1721.1/94529 Gonzalez, C., R. Iglesias, and M. J. Demkowicz. "Point defect stability in a semicoherent metallic interface." Phys. Rev. B 91, 064103 (February 2015). © 2015 American Physical Society https://orcid.org/0000-0003-3949-0441 en http://dx.doi.org/10.1103/PhysRevB.91.064103 Physical Review B Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. American Physical Society application/pdf American Physical Society American Physical Society |
| spellingShingle | Iglesias, R. Demkowicz, Michael J. Gonzalez, C. Point defect stability in a semicoherent metallic interface |
| title | Point defect stability in a semicoherent metallic interface |
| title_full | Point defect stability in a semicoherent metallic interface |
| title_fullStr | Point defect stability in a semicoherent metallic interface |
| title_full_unstemmed | Point defect stability in a semicoherent metallic interface |
| title_short | Point defect stability in a semicoherent metallic interface |
| title_sort | point defect stability in a semicoherent metallic interface |
| url | http://hdl.handle.net/1721.1/94529 https://orcid.org/0000-0003-3949-0441 |
| work_keys_str_mv | AT iglesiasr pointdefectstabilityinasemicoherentmetallicinterface AT demkowiczmichaelj pointdefectstabilityinasemicoherentmetallicinterface AT gonzalezc pointdefectstabilityinasemicoherentmetallicinterface |