First-principles investigations of oxygen adsorption at TiNi surface and the TiO2/TiO-TiNi interface

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	First-principles investigations of oxygen adsorption at TiNi surface and the TiO2/TiO-TiNi interface
	S. E. Kulkova; A. V. Bakulin; Q. M. Hu; R. Yang
	2013
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	426 页码:118-126
摘要	Ab-intio study of the interaction of atomic and molecular oxygen with the TiNi(1 1 0) surface was performed using the projector augmented wave method with generalized gradient approximation for the exchange-correlation functional. The oxygen adsorption energies were calculated and the preferential adsorption sites of oxygen atom on the surface were determined. Our results confirmed the formation of a Ni-rich layer at the alloy-oxide interface. Atomic and electronic structure of both TiO/TiNi(1 1 0) and TiO2/TiNi(1 1 0) interfaces were analyzed. The formation energies (E-f) of point defects at the interfacial layers as well as in bulk TiNi, monoclinic TiO, and rutile TiO2 were estimated. It was shown that E-f of Ti-Ni swap defect has a lower energy than that for the Ni antisites at the TiO2(1 0 0)/TiNi(1 1 0) interface. In the case of TiO(1 0 0)/TiNi(1 1 0) interface, the formation energies of Ti-Ni swap and Ni-antisites defects are close to each other. Our results demonstrated that E-f of Ni-defect in TiO is twice less than that in TiO2. The increase in the formation energies of defects in TiO2 reveal the increase in diffusion barriers of Ni atoms in comparison with those in oxides with a lower oxygen content, which hampers Ni segregation. (C) 2013 Elsevier BY. All rights reserved.
部门归属	[kulkova, svetlana e. ; bakulin, alexander v.] inst strength phys & mat sci sb ras, tomsk 634021, russia. [kulkova, svetlana e.] tomsk state univ, tomsk 634050, russia. [hu, q. m. ; yang, rui] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. ; kulkova, se (reprint author), inst strength phys & mat sci sb ras, pr akad sky 2-4, tomsk 634021, russia. ; kulkova@ispms.tsc.ru
关键词	Electronic Structure Tini Oxidation Interface Defects Total-energy Calculations Augmented-wave Method Low-index Surfaces Basis-set
URL	查看原文
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/71297
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	S. E. Kulkova,A. V. Bakulin,Q. M. Hu,et al. First-principles investigations of oxygen adsorption at TiNi surface and the TiO2/TiO-TiNi interface[J]. Physica B-Condensed Matter,2013,426:118-126.
APA	S. E. Kulkova,A. V. Bakulin,Q. M. Hu,&R. Yang.(2013).First-principles investigations of oxygen adsorption at TiNi surface and the TiO2/TiO-TiNi interface.Physica B-Condensed Matter,426,118-126.
MLA	S. E. Kulkova,et al."First-principles investigations of oxygen adsorption at TiNi surface and the TiO2/TiO-TiNi interface".Physica B-Condensed Matter 426(2013):118-126.