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Oxygen adsorption on gamma-TiAl surfaces and the related surface phase diagrams: A density-functional theory study
L. Wang; J. X. Shang; F. H. Wang; Y. Chen; Y. Zhang
2013
Source PublicationActa Materialia
ISSN1359-6454
Volume61Issue:5Pages:1726-1738
AbstractWe have constructed the surface phase diagrams for oxygen adsorption on gamma-TiAl low-index surfaces using density-functional theory calculations. From these surface phase diagrams, the selective oxidation behaviors of the gamma-TiAl surfaces and the corresponding polycrystalline systems can be easily understood and predicted. For the (100) surface, complete selective oxidation of titanium is favored and a titanium oxide layer may be produced at the initial stage of oxidation. For the (110) and (001) surfaces, only titanium oxides may form. For the gamma-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 gamma-TiAl. This method can also be applied to other polycrystalline materials. (C) 2012 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
description.department[wang, lu ; shang, jia-xiang ; zhang, yue] beihang univ, sch mat sci & engn, beijing 100191, peoples r china. [wang, fu-he] capital normal univ, dept phys, beijing 100048, peoples r china. [chen, yue] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. ; shang, jx (reprint author), beihang univ, sch mat sci & engn, beijing 100191, peoples r china. ; shangjx@buaa.edu.cn
KeywordTitanium Aluminides Surface Phase Diagram Oxidation Dft Total-energy Calculations Titanium-aluminum-alloys Augmented-wave Method Initial Oxidation Gamma-tial(111) Surface Al intermetAllics Basis-set Behavior 1st-principles Interface
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Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/71538
Collection中国科学院金属研究所
Recommended Citation
GB/T 7714
L. Wang,J. X. Shang,F. H. Wang,et al. Oxygen adsorption on gamma-TiAl surfaces and the related surface phase diagrams: A density-functional theory study[J]. Acta Materialia,2013,61(5):1726-1738.
APA L. Wang,J. X. Shang,F. H. Wang,Y. Chen,&Y. Zhang.(2013).Oxygen adsorption on gamma-TiAl surfaces and the related surface phase diagrams: A density-functional theory study.Acta Materialia,61(5),1726-1738.
MLA L. Wang,et al."Oxygen adsorption on gamma-TiAl surfaces and the related surface phase diagrams: A density-functional theory study".Acta Materialia 61.5(2013):1726-1738.
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