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Article: A first principles study of the influence of alloying elements on TiAl: Site preference

TitleA first principles study of the influence of alloying elements on TiAl: Site preference
Authors
KeywordsB. Electronic structure of metals and alloys
Based on TiAl
A. Titanium aluminides
E. Ab-initio calculations
Issue Date2000
Citation
Intermetallics, 2000, v. 8, n. 5-6, p. 563-568 How to Cite?
AbstractThe electronic structure and binding energy of a number of TiAl-X alloy systems (X= V, Cr, Mn, Fe, Co, Ni, Y, Zr, Nb, Mo, Hf, Ta, W, Ga, Ge, In or Sb) were calculated using the discrete variational cluster method, based on the local density approximation of the density functional theory. The site preference of the ternary additions to TiAl was investigated by means of the binding energy data and the Bragg-Williams model. The results showed that Y, Zr, Nb, Mo and Sb preferentially occupy the Ti sublattice sites, Ga and In occupy the Al sublattice sites, while V, Mn, Cr, Co and Ge may occupy either site, depending on the Ti/Al ratio. Investigation of the total and local densities of states for representative elements showed that the substitution behaviour of ternary additions in TiAl is determined by the electronic structure of the systems. The present predictions of the site preference of alloying elements in TiAl show good agreement with the most recent experimental findings. © 2000 Elsevier Science Ltd. All rights reserved.
Persistent Identifierhttp://hdl.handle.net/10722/262988
ISSN
2023 Impact Factor: 4.3
2023 SCImago Journal Rankings: 1.017
ISI Accession Number ID

 

DC FieldValueLanguage
dc.contributor.authorSong, Y.-
dc.contributor.authorYang, R.-
dc.contributor.authorLi, D.-
dc.contributor.authorHu, Z. Q.-
dc.contributor.authorGuo, Z. X.-
dc.date.accessioned2018-10-08T09:29:01Z-
dc.date.available2018-10-08T09:29:01Z-
dc.date.issued2000-
dc.identifier.citationIntermetallics, 2000, v. 8, n. 5-6, p. 563-568-
dc.identifier.issn0966-9795-
dc.identifier.urihttp://hdl.handle.net/10722/262988-
dc.description.abstractThe electronic structure and binding energy of a number of TiAl-X alloy systems (X= V, Cr, Mn, Fe, Co, Ni, Y, Zr, Nb, Mo, Hf, Ta, W, Ga, Ge, In or Sb) were calculated using the discrete variational cluster method, based on the local density approximation of the density functional theory. The site preference of the ternary additions to TiAl was investigated by means of the binding energy data and the Bragg-Williams model. The results showed that Y, Zr, Nb, Mo and Sb preferentially occupy the Ti sublattice sites, Ga and In occupy the Al sublattice sites, while V, Mn, Cr, Co and Ge may occupy either site, depending on the Ti/Al ratio. Investigation of the total and local densities of states for representative elements showed that the substitution behaviour of ternary additions in TiAl is determined by the electronic structure of the systems. The present predictions of the site preference of alloying elements in TiAl show good agreement with the most recent experimental findings. © 2000 Elsevier Science Ltd. All rights reserved.-
dc.languageeng-
dc.relation.ispartofIntermetallics-
dc.subjectB. Electronic structure of metals and alloys-
dc.subjectBased on TiAl-
dc.subjectA. Titanium aluminides-
dc.subjectE. Ab-initio calculations-
dc.titleA first principles study of the influence of alloying elements on TiAl: Site preference-
dc.typeArticle-
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1016/S0966-9795(99)00164-8-
dc.identifier.scopuseid_2-s2.0-0000317861-
dc.identifier.volume8-
dc.identifier.issue5-6-
dc.identifier.spage563-
dc.identifier.epage568-
dc.identifier.isiWOS:000087393800018-
dc.identifier.issnl0966-9795-

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