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Article: Energetic effects of dopants on the eutectoid decomposition of Nb-Si in situ composites

TitleEnergetic effects of dopants on the eutectoid decomposition of Nb-Si in situ composites
Authors
Chen, YHu, QMYang, R
Keywordsdensity-functional theory
eutectoid decomposition
first-principles calculations
heats of formation
Nb-Si-based superalloys
phase stability
Issue Date2011
PublisherTaylor & Francis Ltd. The Journal's web site is located at http://www.tandf.co.uk/journals/titles/09500839.asp
Citation
Philosophical Magazine Letters, 2011, v. 91 n. 10, p. 640-647 How to Cite?
DOI: http://dx.doi.org/10.1080/09500839.2011.597358
AbstractThe influences of doping elements (Ti, Zr, Hf, V, Ta, Cr, Mo, W and Al) on the heats of formation of Nb, Nb5Si3 and Nb3Si have been studied using first-principles pseudopotential plane-wave method based on density functional theory. Site preferences of dopants in Nb 5Si3 and Nb3Si intermetallics are first determined by comparing the heats of formation of the systems with different site occupations of the doping atoms. The partitionings of dopants between the equilibrium phases Nb and Nb5Si3 of Nb-Si in situ composites are then discussed and compared with experimental results. Phase partitioning behaviours of the alloying elements are found to depend strongly on the number of their valence electrons. By calculating the enthalpy of reaction regarding the eutectoid decomposition of Nb3Si phase, we conclude that Ta is a Nb3Si stabiliser while other dopants destabilise Nb 3Si at the investigated concentration.
Persistent Identifierhttp://hdl.handle.net/10722/242571
ISSN
0950-0839
2021 Impact Factor: 1.195
2020 SCImago Journal Rankings: 0.360
ISI Accession Number ID
WOS:000294889200001

 

DC FieldValueLanguage
dc.contributor.authorChen, Y-
dc.contributor.authorHu, QM-
dc.contributor.authorYang, R-
dc.date.accessioned2017-07-28T06:25:10Z-
dc.date.available2017-07-28T06:25:10Z-
dc.date.issued2011-
dc.identifier.citationPhilosophical Magazine Letters, 2011, v. 91 n. 10, p. 640-647-
dc.identifier.issn0950-0839-
dc.identifier.urihttp://hdl.handle.net/10722/242571-
dc.description.abstractThe influences of doping elements (Ti, Zr, Hf, V, Ta, Cr, Mo, W and Al) on the heats of formation of Nb, Nb5Si3 and Nb3Si have been studied using first-principles pseudopotential plane-wave method based on density functional theory. Site preferences of dopants in Nb 5Si3 and Nb3Si intermetallics are first determined by comparing the heats of formation of the systems with different site occupations of the doping atoms. The partitionings of dopants between the equilibrium phases Nb and Nb5Si3 of Nb-Si in situ composites are then discussed and compared with experimental results. Phase partitioning behaviours of the alloying elements are found to depend strongly on the number of their valence electrons. By calculating the enthalpy of reaction regarding the eutectoid decomposition of Nb3Si phase, we conclude that Ta is a Nb3Si stabiliser while other dopants destabilise Nb 3Si at the investigated concentration.-
dc.languageeng-
dc.publisherTaylor & Francis Ltd. The Journal's web site is located at http://www.tandf.co.uk/journals/titles/09500839.asp-
dc.relation.ispartofPhilosophical Magazine Letters-
dc.rightsPREPRINT This is a preprint of an article whose final and definitive form has been published in the [JOURNAL TITLE] [year of publication] [copyright Taylor & Francis]; [JOURNAL TITLE] is available online at: http://www.informaworld.com/smpp/ with the open URL of your article POSTPRINT This is an Accepted Manuscript of an article published by Taylor & Francis in [JOURNAL TITLE] on [date of publication], available online: http://wwww.tandfonline.com/[Article DOI]-
dc.subjectdensity-functional theory-
dc.subjecteutectoid decomposition-
dc.subjectfirst-principles calculations-
dc.subjectheats of formation-
dc.subjectNb-Si-based superalloys-
dc.subjectphase stability-
dc.titleEnergetic effects of dopants on the eutectoid decomposition of Nb-Si in situ composites-
dc.typeArticle-
dc.identifier.emailChen, Y: yuechen@hku.hk-
dc.identifier.authorityChen, Y=rp01925-
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1080/09500839.2011.597358-
dc.identifier.scopuseid_2-s2.0-80052973445-
dc.identifier.volume91-
dc.identifier.issue10-
dc.identifier.spage640-
dc.identifier.epage647-
dc.identifier.isiWOS:000294889200001-
dc.publisher.placeUnited Kingdom-
dc.identifier.issnl0950-0839-

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