First-principles study of solute–vacancy binding in Cu
•Solute–vacancy binding is a key quantity in understanding diffusion kinetics.•A large database of solute–vacancy binding energies in Cu from first-principles calculations based on density functional theory was presented in the paper.•The trends in the binding energies in terms of super cell size, s...
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| Veröffentlicht in: | Journal of alloys and compounds 2014-09, Vol.608, p.334-337 |
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| container_title | Journal of alloys and compounds |
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| creator | Wang, Yufei Gao, Haiyan Han, Yanfeng Dai, Yongbing Bian, Fenggang Wang, Jun Sun, Baode |
| description | •Solute–vacancy binding is a key quantity in understanding diffusion kinetics.•A large database of solute–vacancy binding energies in Cu from first-principles calculations based on density functional theory was presented in the paper.•The trends in the binding energies in terms of super cell size, solutes size and magnetic moments were analyzed.
Solute–vacancy binding is a key quantity in understanding diffusion kinetics, and may also have a considerable impact on the hardening response in Cu alloys. However, the binding energies between solute atoms and vacancies in Cu are largely unknown and difficult to measure accurately. A large database of solute–vacancy binding energies in Cu from first-principles calculations based on density functional theory was presented in the paper. The trends in the binding energies in terms of super cell size, solutes size and magnetic moments are analyzed. The calculated binding energies agree well with experimental measurements available. |
| doi_str_mv | 10.1016/j.jallcom.2014.04.053 |
| format | Article |
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Solute–vacancy binding is a key quantity in understanding diffusion kinetics, and may also have a considerable impact on the hardening response in Cu alloys. However, the binding energies between solute atoms and vacancies in Cu are largely unknown and difficult to measure accurately. A large database of solute–vacancy binding energies in Cu from first-principles calculations based on density functional theory was presented in the paper. The trends in the binding energies in terms of super cell size, solutes size and magnetic moments are analyzed. The calculated binding energies agree well with experimental measurements available.</description><identifier>ISSN: 0925-8388</identifier><identifier>EISSN: 1873-4669</identifier><identifier>DOI: 10.1016/j.jallcom.2014.04.053</identifier><language>eng</language><publisher>Kidlington: Elsevier B.V</publisher><subject>Alloys ; Binding ; Binding energy ; Condensed matter: structure, mechanical and thermal properties ; Copper ; Copper base alloys ; Defects and impurities in crystals; microstructure ; Density functional theory ; Exact sciences and technology ; First-principles calculations ; Magnetic moments ; Mathematical analysis ; Physics ; Solute–vacancy binding ; Structure of solids and liquids; crystallography ; Theories and models of crystal defects</subject><ispartof>Journal of alloys and compounds, 2014-09, Vol.608, p.334-337</ispartof><rights>2014 Elsevier B.V.</rights><rights>2015 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c405t-c0ee9493f0f7e52ce2fc6679e291194ca8b8074b6d7b115bc59e60da0bd04d3d3</citedby><cites>FETCH-LOGICAL-c405t-c0ee9493f0f7e52ce2fc6679e291194ca8b8074b6d7b115bc59e60da0bd04d3d3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://www.sciencedirect.com/science/article/pii/S0925838814008664$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,776,780,3536,27903,27904,65309</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=28513103$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>Wang, Yufei</creatorcontrib><creatorcontrib>Gao, Haiyan</creatorcontrib><creatorcontrib>Han, Yanfeng</creatorcontrib><creatorcontrib>Dai, Yongbing</creatorcontrib><creatorcontrib>Bian, Fenggang</creatorcontrib><creatorcontrib>Wang, Jun</creatorcontrib><creatorcontrib>Sun, Baode</creatorcontrib><title>First-principles study of solute–vacancy binding in Cu</title><title>Journal of alloys and compounds</title><description>•Solute–vacancy binding is a key quantity in understanding diffusion kinetics.•A large database of solute–vacancy binding energies in Cu from first-principles calculations based on density functional theory was presented in the paper.•The trends in the binding energies in terms of super cell size, solutes size and magnetic moments were analyzed.
Solute–vacancy binding is a key quantity in understanding diffusion kinetics, and may also have a considerable impact on the hardening response in Cu alloys. However, the binding energies between solute atoms and vacancies in Cu are largely unknown and difficult to measure accurately. A large database of solute–vacancy binding energies in Cu from first-principles calculations based on density functional theory was presented in the paper. The trends in the binding energies in terms of super cell size, solutes size and magnetic moments are analyzed. The calculated binding energies agree well with experimental measurements available.</description><subject>Alloys</subject><subject>Binding</subject><subject>Binding energy</subject><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>Copper</subject><subject>Copper base alloys</subject><subject>Defects and impurities in crystals; microstructure</subject><subject>Density functional theory</subject><subject>Exact sciences and technology</subject><subject>First-principles calculations</subject><subject>Magnetic moments</subject><subject>Mathematical analysis</subject><subject>Physics</subject><subject>Solute–vacancy binding</subject><subject>Structure of solids and liquids; crystallography</subject><subject>Theories and models of crystal defects</subject><issn>0925-8388</issn><issn>1873-4669</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2014</creationdate><recordtype>article</recordtype><recordid>eNqFkM1q20AUhYfQQlw3j1DQptCNnHs1mr9VKaZuA4ZskvUwmrkqY2TJnZEM3vUd-oZ5ksjYZBs4cDffuQc-xr4grBBQ3u9WO9d1ftivKsB6BXMEv2EL1IqXtZTmA1uAqUSpuda37FPOOwBAw3HB9CamPJaHFHsfDx3lIo9TOBVDW-Shm0Z6-ff_6Lzr_aloYh9i_6eIfbGePrOPresy3V3vkj1vfj6tf5fbx18P6x_b0tcgxtIDkakNb6FVJCpPVeulVIYqg2hq73SjQdWNDKpBFI0XhiQEB02AOvDAl-zb5e8hDX8nyqPdx-yp61xPw5QtSqWMqqTG91EhFXIx4zMqLqhPQ86JWjsb2Lt0sgj2LNXu7FWqPUu1MEfwuff1OuGyd12bZjExv5UrLZAjnLnvF45mNcdIyWYfqfcUYiI_2jDEd5ZeARiJj9M</recordid><startdate>20140925</startdate><enddate>20140925</enddate><creator>Wang, Yufei</creator><creator>Gao, Haiyan</creator><creator>Han, Yanfeng</creator><creator>Dai, Yongbing</creator><creator>Bian, Fenggang</creator><creator>Wang, Jun</creator><creator>Sun, Baode</creator><general>Elsevier B.V</general><general>Elsevier</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope></search><sort><creationdate>20140925</creationdate><title>First-principles study of solute–vacancy binding in Cu</title><author>Wang, Yufei ; Gao, Haiyan ; Han, Yanfeng ; Dai, Yongbing ; Bian, Fenggang ; Wang, Jun ; Sun, Baode</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c405t-c0ee9493f0f7e52ce2fc6679e291194ca8b8074b6d7b115bc59e60da0bd04d3d3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2014</creationdate><topic>Alloys</topic><topic>Binding</topic><topic>Binding energy</topic><topic>Condensed matter: structure, mechanical and thermal properties</topic><topic>Copper</topic><topic>Copper base alloys</topic><topic>Defects and impurities in crystals; microstructure</topic><topic>Density functional theory</topic><topic>Exact sciences and technology</topic><topic>First-principles calculations</topic><topic>Magnetic moments</topic><topic>Mathematical analysis</topic><topic>Physics</topic><topic>Solute–vacancy binding</topic><topic>Structure of solids and liquids; crystallography</topic><topic>Theories and models of crystal defects</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Wang, Yufei</creatorcontrib><creatorcontrib>Gao, Haiyan</creatorcontrib><creatorcontrib>Han, Yanfeng</creatorcontrib><creatorcontrib>Dai, Yongbing</creatorcontrib><creatorcontrib>Bian, Fenggang</creatorcontrib><creatorcontrib>Wang, Jun</creatorcontrib><creatorcontrib>Sun, Baode</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><jtitle>Journal of alloys and compounds</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Wang, Yufei</au><au>Gao, Haiyan</au><au>Han, Yanfeng</au><au>Dai, Yongbing</au><au>Bian, Fenggang</au><au>Wang, Jun</au><au>Sun, Baode</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>First-principles study of solute–vacancy binding in Cu</atitle><jtitle>Journal of alloys and compounds</jtitle><date>2014-09-25</date><risdate>2014</risdate><volume>608</volume><spage>334</spage><epage>337</epage><pages>334-337</pages><issn>0925-8388</issn><eissn>1873-4669</eissn><abstract>•Solute–vacancy binding is a key quantity in understanding diffusion kinetics.•A large database of solute–vacancy binding energies in Cu from first-principles calculations based on density functional theory was presented in the paper.•The trends in the binding energies in terms of super cell size, solutes size and magnetic moments were analyzed.
Solute–vacancy binding is a key quantity in understanding diffusion kinetics, and may also have a considerable impact on the hardening response in Cu alloys. However, the binding energies between solute atoms and vacancies in Cu are largely unknown and difficult to measure accurately. A large database of solute–vacancy binding energies in Cu from first-principles calculations based on density functional theory was presented in the paper. The trends in the binding energies in terms of super cell size, solutes size and magnetic moments are analyzed. The calculated binding energies agree well with experimental measurements available.</abstract><cop>Kidlington</cop><pub>Elsevier B.V</pub><doi>10.1016/j.jallcom.2014.04.053</doi><tpages>4</tpages></addata></record> |
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| ispartof | Journal of alloys and compounds, 2014-09, Vol.608, p.334-337 |
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| source | Elsevier ScienceDirect Journals |
| subjects | Alloys Binding Binding energy Condensed matter: structure, mechanical and thermal properties Copper Copper base alloys Defects and impurities in crystals microstructure Density functional theory Exact sciences and technology First-principles calculations Magnetic moments Mathematical analysis Physics Solute–vacancy binding Structure of solids and liquids crystallography Theories and models of crystal defects |
| title | First-principles study of solute–vacancy binding in Cu |
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