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- Publisher Website: 10.1088/0953-8984/19/1/016215
- Scopus: eid_2-s2.0-33847208181
- WOS: WOS:000243136300027
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Article: Effects of alloying element Ti on α-Nb5Si3 and Nb3Al from first principles
Title | Effects of alloying element Ti on α-Nb5Si3 and Nb3Al from first principles |
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Authors | |
Issue Date | 2006 |
Publisher | Institute of Physics Publishing. The Journal's web site is located at http://www.iop.org/Journals/jpcm |
Citation | Journal of Physics: Condensed Matter, 2006, v. 19 n. 1, p. Article no.016215 How to Cite? |
Abstract | The energies and electronic structures of the alloying element Ti in the Nb–Si–Al–Ti three-phase alloy, Nbss (Nb solid solution), Nb5Si3 and Nb3Al, have been studied by the first-principles pseudopotential plane-wave method based on density functional theory. It is found that the preferred sites for the alloying element Ti are the Nb I sublattice sites of α-Nb5Si3 and then the Nb sublattice sites of Nb3Al phase according to the calculations of impurity formation energies. Using a sum of overlap populations of all bonds in the conventional cell, we evaluate the covalent bonding of intermetallic compounds quantitatively. It is found that Ti can decrease the covalent bonding of α-Nb5Si3 and Nb3Al. We also analyse the bond characters using valence charge densities and total density of states. |
Persistent Identifier | http://hdl.handle.net/10722/242567 |
ISSN | 2023 Impact Factor: 2.3 2023 SCImago Journal Rankings: 0.676 |
ISI Accession Number ID |
DC Field | Value | Language |
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dc.contributor.author | Chen, Y | - |
dc.contributor.author | Shang, JX | - |
dc.contributor.author | Zhang, Y | - |
dc.date.accessioned | 2017-07-28T06:06:08Z | - |
dc.date.available | 2017-07-28T06:06:08Z | - |
dc.date.issued | 2006 | - |
dc.identifier.citation | Journal of Physics: Condensed Matter, 2006, v. 19 n. 1, p. Article no.016215 | - |
dc.identifier.issn | 0953-8984 | - |
dc.identifier.uri | http://hdl.handle.net/10722/242567 | - |
dc.description.abstract | The energies and electronic structures of the alloying element Ti in the Nb–Si–Al–Ti three-phase alloy, Nbss (Nb solid solution), Nb5Si3 and Nb3Al, have been studied by the first-principles pseudopotential plane-wave method based on density functional theory. It is found that the preferred sites for the alloying element Ti are the Nb I sublattice sites of α-Nb5Si3 and then the Nb sublattice sites of Nb3Al phase according to the calculations of impurity formation energies. Using a sum of overlap populations of all bonds in the conventional cell, we evaluate the covalent bonding of intermetallic compounds quantitatively. It is found that Ti can decrease the covalent bonding of α-Nb5Si3 and Nb3Al. We also analyse the bond characters using valence charge densities and total density of states. | - |
dc.language | eng | - |
dc.publisher | Institute of Physics Publishing. The Journal's web site is located at http://www.iop.org/Journals/jpcm | - |
dc.relation.ispartof | Journal of Physics: Condensed Matter | - |
dc.rights | Journal of Physics: Condensed Matter. Copyright © Institute of Physics Publishing. | - |
dc.rights | This is an author-created, un-copyedited version of an article published in [insert name of journal]. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at http://dx.doi.org/[insert DOI]. | - |
dc.title | Effects of alloying element Ti on α-Nb5Si3 and Nb3Al from first principles | - |
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 | 10.1088/0953-8984/19/1/016215 | - |
dc.identifier.scopus | eid_2-s2.0-33847208181 | - |
dc.identifier.volume | 19 | - |
dc.identifier.issue | 1 | - |
dc.identifier.spage | Article no.016215 | - |
dc.identifier.epage | Article no.016215 | - |
dc.identifier.isi | WOS:000243136300027 | - |
dc.publisher.place | United Kingdom | - |
dc.identifier.issnl | 0953-8984 | - |