Please use this identifier to cite or link to this item:
http://hdl.handle.net/10397/6925
DC Field | Value | Language |
---|---|---|
dc.contributor | Department of Applied Physics | - |
dc.creator | Lu, W | - |
dc.creator | Deng, X | - |
dc.creator | Wang, H | - |
dc.creator | Huang, H | - |
dc.creator | He, L | - |
dc.date.accessioned | 2014-12-11T08:26:17Z | - |
dc.date.available | 2014-12-11T08:26:17Z | - |
dc.identifier.issn | 0884-2914 | - |
dc.identifier.uri | http://hdl.handle.net/10397/6925 | - |
dc.language.iso | en | en_US |
dc.publisher | Cambridge University Press | en_US |
dc.rights | © 2008 Materials Research Society | en_US |
dc.rights | The following article "Wei Lu, Xiaohui Deng, Hai Wang, Haitao Huang and Lianlong He (2008). Electronic structure and chemical bonding of α- and β-Ta4AlC3 phases: Full-potential calculation. Journal of Materials Research, 23(9), pp 2350-2356. doi:10.1557/jmr.2008.0311." is available at http://journals.cambridge.org/action/displayAbstract?fromPage=online&aid=7954808 | en_US |
dc.subject | Ceramic | en_US |
dc.subject | Electronic structure | en_US |
dc.subject | Chemical bonds | en_US |
dc.subject | Thermochemistry | en_US |
dc.title | Electronic structure and chemical bonding of α - and β-Ta₄AlC₃ phases : full-potential calculation | en_US |
dc.type | Journal/Magazine Article | en_US |
dc.identifier.spage | 2350 | - |
dc.identifier.epage | 2356 | - |
dc.identifier.volume | 23 | - |
dc.identifier.issue | 9 | - |
dc.identifier.doi | 10.1557/JMR.2008.0311 | - |
dcterms.abstract | First-principles total-energy and heat of formation calculations on α and β polymorphs of Ta₄AlC₃ have been made with a full-potential electronic structure program with the generalized gradient approximation, which shows that α phase is more stable than β phase. The charge transfer and chemical bonding of the two phases were investigated quantitatively by using Bader’s quantum theory of atoms in molecules (AIM). The results show that the bonding between Ta1-C2 is stronger in α phase than β phase, which leads to the stability of α phase. | - |
dcterms.accessRights | open access | en_US |
dcterms.bibliographicCitation | Journal of materials research, Sept. 2008, v. 23, no. 9, p. 2350-2356 | - |
dcterms.isPartOf | Journal of materials research | - |
dcterms.issued | 2008-09 | - |
dc.identifier.isi | WOS:000259515900009 | - |
dc.identifier.scopus | 2-s2.0-52649138473 | - |
dc.identifier.eissn | 2044-5326 | - |
dc.identifier.rosgroupid | r44043 | - |
dc.description.ros | 2008-2009 > Academic research: refereed > Publication in refereed journal | - |
dc.description.oa | Version of Record | en_US |
dc.identifier.FolderNumber | OA_IR/PIRA | en_US |
dc.description.pubStatus | Published | en_US |
Appears in Collections: | Journal/Magazine Article |
Files in This Item:
File | Description | Size | Format | |
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Lu_Electronic_Chemical_Full-potential.pdf | 808.1 kB | Adobe PDF | View/Open |
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