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Article: Energetic effects of dopants on the eutectoid decomposition of Nb-Si in situ composites
Title | Energetic effects of dopants on the eutectoid decomposition of Nb-Si in situ composites |
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Authors | |
Keywords | density-functional theory eutectoid decomposition first-principles calculations heats of formation Nb-Si-based superalloys phase stability |
Issue Date | 2011 |
Publisher | Taylor & 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? |
Abstract | The 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 Identifier | http://hdl.handle.net/10722/242571 |
ISSN | 2023 Impact Factor: 1.2 2023 SCImago Journal Rankings: 0.344 |
ISI Accession Number ID |
DC Field | Value | Language |
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dc.contributor.author | Chen, Y | - |
dc.contributor.author | Hu, QM | - |
dc.contributor.author | Yang, R | - |
dc.date.accessioned | 2017-07-28T06:25:10Z | - |
dc.date.available | 2017-07-28T06:25:10Z | - |
dc.date.issued | 2011 | - |
dc.identifier.citation | Philosophical Magazine Letters, 2011, v. 91 n. 10, p. 640-647 | - |
dc.identifier.issn | 0950-0839 | - |
dc.identifier.uri | http://hdl.handle.net/10722/242571 | - |
dc.description.abstract | The 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.language | eng | - |
dc.publisher | Taylor & Francis Ltd. The Journal's web site is located at http://www.tandf.co.uk/journals/titles/09500839.asp | - |
dc.relation.ispartof | Philosophical Magazine Letters | - |
dc.rights | PREPRINT 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.subject | density-functional theory | - |
dc.subject | eutectoid decomposition | - |
dc.subject | first-principles calculations | - |
dc.subject | heats of formation | - |
dc.subject | Nb-Si-based superalloys | - |
dc.subject | phase stability | - |
dc.title | Energetic effects of dopants on the eutectoid decomposition of Nb-Si in situ composites | - |
dc.type | Article | - |
dc.identifier.email | Chen, Y: yuechen@hku.hk | - |
dc.identifier.authority | Chen, Y=rp01925 | - |
dc.description.nature | link_to_subscribed_fulltext | - |
dc.identifier.doi | 10.1080/09500839.2011.597358 | - |
dc.identifier.scopus | eid_2-s2.0-80052973445 | - |
dc.identifier.volume | 91 | - |
dc.identifier.issue | 10 | - |
dc.identifier.spage | 640 | - |
dc.identifier.epage | 647 | - |
dc.identifier.isi | WOS:000294889200001 | - |
dc.publisher.place | United Kingdom | - |
dc.identifier.issnl | 0950-0839 | - |