First-principles study of the bonding characteristics of TiAl(111)/Al2O3(0001) interface

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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
发表期刊	Intermetallics
ISSN	0966-9795
卷号	60 页码:58-65
摘要	First 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.
部门归属	[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
关键词	Intermetallics 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
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/73940
专题	中国科学院金属研究所
推荐引用方式 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.