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Alloying effects on properties of Al2O3 and TiO2 in connection with oxidation resistance of TiAl
Ping, Fa-Ping; Hu, Qing-Miao; Bakulin, Alexander V.; Kulkova, Svetlana E.; Yang, R.; qmhu@imr.ac.cn
2016
Source PublicationINTERMETALLICS
ISSN0966-9795
Volume68Pages:57-62
AbstractIn the present work, a first-principles method is used to calculate the oxidation energies of Al2O3 and TiO2 as well as the formation energy of oxygen vacancy in TiO2 containing various alloying elements, in order to shed some light on the alloying effects on the oxidation resistance of gamma-TiAl. Our calculations demonstrate that almost all alloying elements increase the oxidation energies of Al2O3 and TiO2. The alloying elements with number of d electrons from 2 to 5 in the forth and fifth rows of the periodic table (e.g., Zr, Nb, Mo, Hf, Ta, W) increase significantly the oxidation energy difference between Al2O3 and TiO2, i.e., reduce the relative stability of Al2O3 to TiO2. On the other hand, these alloying elements increase the formation energy of oxygen vacancy in TiO2. The effects of other alloying elements are less significant or opposite. Observing the experimental mass gains of TiAl alloys and unalloyed TiAl due to oxidation, we find that the elements reducing the relative stability of Al2O3 to TiO2 and increasing the formation energy of oxygen vacancy enhance the oxidation resistance of TiAl whereas others do not. Such correlations are rationalized by analyzing the alloying effects on the internal oxidation of Al in the gamma-TiAl matrix and the diffusion of oxygen in TiO2 surface scale. (C) 2015 Elsevier Ltd. All rights reserved.
description.department[ping, fa-ping ; hu, qing-miao ; yang, r.] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china ; [bakulin, alexander v. ; kulkova, svetlana e.] inst strength phys & mat sci sb ras, tomsk 634021, russia ; [bakulin, alexander v. ; kulkova, svetlana e.] tomsk state univ, tomsk 634050, russia
KeywordAluminides Oxidation Point Defects Ab-initio Calculations Phase Stability Prediction
Funding OrganizationMoST of China [2014CB644001]; NSFC [51171187, 51271181, 14-02-91150]
Indexed Bysci
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/74619
Collection中国科学院金属研究所
Corresponding Authorqmhu@imr.ac.cn
Recommended Citation
GB/T 7714
Ping, Fa-Ping,Hu, Qing-Miao,Bakulin, Alexander V.,et al. Alloying effects on properties of Al2O3 and TiO2 in connection with oxidation resistance of TiAl[J]. INTERMETALLICS,2016,68:57-62.
APA Ping, Fa-Ping,Hu, Qing-Miao,Bakulin, Alexander V.,Kulkova, Svetlana E.,Yang, R.,&qmhu@imr.ac.cn.(2016).Alloying effects on properties of Al2O3 and TiO2 in connection with oxidation resistance of TiAl.INTERMETALLICS,68,57-62.
MLA Ping, Fa-Ping,et al."Alloying effects on properties of Al2O3 and TiO2 in connection with oxidation resistance of TiAl".INTERMETALLICS 68(2016):57-62.
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