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- Publisher Website: 10.1016/j.actamat.2012.11.047
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Article: Oxygen adsorption on γ-TiAl surfaces and the related surface phase diagrams: A density-functional theory study
Title | Oxygen adsorption on γ-TiAl surfaces and the related surface phase diagrams: A density-functional theory study |
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Authors | |
Keywords | DFT Oxidation Surface phase diagram Titanium aluminides |
Issue Date | 2013 |
Publisher | Pergamon. 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? |
Abstract | We 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 Identifier | http://hdl.handle.net/10722/242563 |
ISSN | 2023 Impact Factor: 8.3 2023 SCImago Journal Rankings: 2.916 |
ISI Accession Number ID |
DC Field | Value | Language |
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dc.contributor.author | Wang, L | - |
dc.contributor.author | Shang, JX | - |
dc.contributor.author | Wang, FH | - |
dc.contributor.author | Chen, Y | - |
dc.contributor.author | Zhang, Y | - |
dc.date.accessioned | 2017-07-28T04:34:25Z | - |
dc.date.available | 2017-07-28T04:34:25Z | - |
dc.date.issued | 2013 | - |
dc.identifier.citation | Acta Materialia, 2013, v. 61 n. 5, p. 1726-1738 | - |
dc.identifier.issn | 1359-6454 | - |
dc.identifier.uri | http://hdl.handle.net/10722/242563 | - |
dc.description.abstract | We 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.language | eng | - |
dc.publisher | Pergamon. The Journal's web site is located at http://www.elsevier.com/locate/actamat | - |
dc.relation.ispartof | Acta Materialia | - |
dc.rights | Posting 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.subject | DFT | - |
dc.subject | Oxidation | - |
dc.subject | Surface phase diagram | - |
dc.subject | Titanium aluminides | - |
dc.title | Oxygen adsorption on γ-TiAl surfaces and the related surface phase diagrams: A density-functional theory study | - |
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 | 10.1016/j.actamat.2012.11.047 | - |
dc.identifier.scopus | eid_2-s2.0-84873707019 | - |
dc.identifier.hkuros | 274102 | - |
dc.identifier.volume | 61 | - |
dc.identifier.issue | 5 | - |
dc.identifier.spage | 1726 | - |
dc.identifier.epage | 1738 | - |
dc.identifier.isi | WOS:000316036800028 | - |
dc.publisher.place | United Kingdom | - |
dc.identifier.issnl | 1359-6454 | - |