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First-principles study of the bonding characteristics of TiAl(111)/Al2O3(0001) interface
B. D.; Dai Wang, J. H.; Wu, X.; Song, Y.; Yang, R.
2015
Source PublicationIntermetallics
ISSN0966-9795
Volume60Pages:58-65
AbstractFirst principles calculations were carried out for alpha-Al2O3(0001) surface and gamma-TiAl(111)/alpha-Al2O3(0001) interface to study the adhesion properties of the interface and to clarify the mechanisms that govern the adhesion of TiAl and its oxidation product Al2O3. Two type interface models, the TiA1(111) with Al- and O-terminated alpha-Al2O3(0001) surfaces denoted as T(A(1))-type and T(O-T)-type interface, respectively, were considered. The Universal Binding Energy Relation (UBER) was used to determine the separation between TiAl and Al2O3 and the work of adhesion of the gamma-TiAl(111)/alpha-Al2O3(0001) interface. Optimization was then performed for all interfaces considered here using the separation obtained with UBER. The lowest work of adhesion is -1.05 J/m(2) for the T(A(1))-type interface and is -4.04 J/m(2) for the T(O-T)-type interface. There exists competition between O-Ti and O-Al (on the TiAl side) interactions; however O-Al bond is stronger than O-Ti bond because the main body of the Al valences is involved in the hybriding with O p electrons, while only part of the Ti d valence is involved in the O-Ti bonding. Thus the O-Al interaction dominates the adhesion between TiAl(111) and Al2O3(0001) surfaces, and it can be inferred that an Al-rich TiAl surface will favor the adhesion between TiAl/Al2O3. (C) 2015 Elsevier Ltd. All rights reserved.
description.department[wang, baodong ; dai, jianhong ; wu, xin ; song, yan] harbin inst technol, sch mat sci & engn, weihai 264209, peoples r china. [yang, rui] chinese acad sci, inst met res, shenyang 110016, peoples r china. ; song, y (reprint author), harbin inst technol, sch mat sci & engn, 2 west wenhua rd, weihai 264209, peoples r china. ; sy@hitwh.edu.cn
KeywordIntermetallics Oxidation Ab-initio Calculations Phase Interfaces Alpha-al2o3 0001 Surface Initio Molecular-dynamics Titanium Aluminide Alloys Augmented-wave Method Ti-al Intermetallics Ab-initio Oxidation Behavior Gamma-tial(111) Surface Electronic-structure Universal Features
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Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/73940
Collection中国科学院金属研究所
Recommended Citation
GB/T 7714
B. D.,Dai Wang, J. H.,Wu, X.,et al. First-principles study of the bonding characteristics of TiAl(111)/Al2O3(0001) interface[J]. Intermetallics,2015,60:58-65.
APA B. D.,Dai Wang, J. H.,Wu, X.,Song, Y.,&Yang, R..(2015).First-principles study of the bonding characteristics of TiAl(111)/Al2O3(0001) interface.Intermetallics,60,58-65.
MLA B. D.,et al."First-principles study of the bonding characteristics of TiAl(111)/Al2O3(0001) interface".Intermetallics 60(2015):58-65.
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