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Article: Oxygen adsorption on γ-TiAl surfaces and the related surface phase diagrams: A density-functional theory study

TitleOxygen adsorption on γ-TiAl surfaces and the related surface phase diagrams: A density-functional theory study
Authors
KeywordsDFT
Oxidation
Surface phase diagram
Titanium aluminides
Issue Date2013
PublisherPergamon. The Journal's web site is located at http://www.elsevier.com/locate/actamat
Citation
Acta Materialia, 2013, v. 61 n. 5, p. 1726-1738 How to Cite?
AbstractWe have constructed the surface phase diagrams for oxygen adsorption on γ-TiAl low-index surfaces using density-functional theory calculations. From these surface phase diagrams, the selective oxidation behaviors of the γ-TiAl surfaces and the corresponding polycrystalline systems can be easily understood and predicted. For the (1 0 0) surface, complete selective oxidation of titanium is favored and a titanium oxide layer may be produced at the initial stage of oxidation. For the (1 1 0) and (0 0 1) surfaces, only titanium oxides may form. For the γ-TiAl polycrystalline system, O may induce complete Ti and Al surface segregations on the Ti-rich and Al-rich conditions, respectively. In addition, the microscopic oxidation mechanisms are identified and the experimental results are successfully explained. More importantly, by comparing the different TiAl surface orientations, a comprehensive surface phase diagram is constructed to study the oxidation behaviors of polycrystalline γ-TiAl. This method can also be applied to other polycrystalline materials.
Persistent Identifierhttp://hdl.handle.net/10722/242563
ISSN
2020 Impact Factor: 8.203
2020 SCImago Journal Rankings: 3.322
ISI Accession Number ID

 

DC FieldValueLanguage
dc.contributor.authorWang, L-
dc.contributor.authorShang, JX-
dc.contributor.authorWang, FH-
dc.contributor.authorChen, Y-
dc.contributor.authorZhang, Y-
dc.date.accessioned2017-07-28T04:34:25Z-
dc.date.available2017-07-28T04:34:25Z-
dc.date.issued2013-
dc.identifier.citationActa Materialia, 2013, v. 61 n. 5, p. 1726-1738-
dc.identifier.issn1359-6454-
dc.identifier.urihttp://hdl.handle.net/10722/242563-
dc.description.abstractWe have constructed the surface phase diagrams for oxygen adsorption on γ-TiAl low-index surfaces using density-functional theory calculations. From these surface phase diagrams, the selective oxidation behaviors of the γ-TiAl surfaces and the corresponding polycrystalline systems can be easily understood and predicted. For the (1 0 0) surface, complete selective oxidation of titanium is favored and a titanium oxide layer may be produced at the initial stage of oxidation. For the (1 1 0) and (0 0 1) surfaces, only titanium oxides may form. For the γ-TiAl polycrystalline system, O may induce complete Ti and Al surface segregations on the Ti-rich and Al-rich conditions, respectively. In addition, the microscopic oxidation mechanisms are identified and the experimental results are successfully explained. More importantly, by comparing the different TiAl surface orientations, a comprehensive surface phase diagram is constructed to study the oxidation behaviors of polycrystalline γ-TiAl. This method can also be applied to other polycrystalline materials.-
dc.languageeng-
dc.publisherPergamon. The Journal's web site is located at http://www.elsevier.com/locate/actamat-
dc.relation.ispartofActa Materialia-
dc.rightsPosting accepted manuscript (postprint): © <year>. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/-
dc.subjectDFT-
dc.subjectOxidation-
dc.subjectSurface phase diagram-
dc.subjectTitanium aluminides-
dc.titleOxygen adsorption on γ-TiAl surfaces and the related surface phase diagrams: A density-functional theory study-
dc.typeArticle-
dc.identifier.emailChen, Y: yuechen@hku.hk-
dc.identifier.authorityChen, Y=rp01925-
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1016/j.actamat.2012.11.047-
dc.identifier.scopuseid_2-s2.0-84873707019-
dc.identifier.hkuros274102-
dc.identifier.volume61-
dc.identifier.issue5-
dc.identifier.spage1726-
dc.identifier.epage1738-
dc.identifier.isiWOS:000316036800028-
dc.publisher.placeUnited Kingdom-
dc.identifier.issnl1359-6454-

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