Binding of an Oxide Layer to a Metal: The Case of Ti(10(1)over-bar0)/TiO2(100)

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	Binding of an Oxide Layer to a Metal: The Case of Ti(10(1)over-bar0)/TiO2(100)
	L. G. Zhu; Q. M. Hu; R. Yang; G. J. Ackland
	2012
发表期刊	Journal of Physical Chemistry C
ISSN	1932-7447
卷号	116 期号:6 页码:4224-4233
摘要	We study the chemical nature of the bonding of an oxide layer to the parent metal. In order to disentangle chemical effects from strain/misfit, the Ti(10 (1) over bar0)/TiO2(100) interface has been chosen. We use the density functional pseudopotential method which gives good agreement with experiment for known properties of bulk and surface Ti and TiO2. Two geometries, a film-like model (with free surface in the structure) and a bulk-like model (with no free surface in the structure), are used to simulate the interface, in each case with different terminations of Ti and TiO2. For the single-oxygen interfaces, the interface energies obtained using these two models agree with each other; however, for the double-oxygen ones, the relative stability is quite different. The disturbance to the electronic structure is confined within a few atomic layers of the interface. The interfacial bonding is mainly ionic, and surprisingly, there is more charge transfer from Ti to 0 in the interface than in the bulk. In consequence, the Ti/TiO2 interface has stronger binding than the bulk of either material. This helps to explain why the oxide forms a stable, protective layer on Ti and Ti alloys.
部门归属	[zhu, linggang; ackland, graeme j.] univ edinburgh, supa, sch phys & astron, edinburgh eh9 3jz, midlothian, scotland. [hu, qing-miao; yang, rui] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.;ackland, gj (reprint author), univ edinburgh, supa, sch phys & astron, edinburgh eh9 3jz, midlothian, scotland.;gjackland@ed.ac.uk
关键词	Total-energy Calculations Wave Basis-set Titanium-dioxide Thermal-oxidation 100 Surface Rutile Corrosion Films Microscopy Interfaces
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/60538
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	L. G. Zhu,Q. M. Hu,R. Yang,et al. Binding of an Oxide Layer to a Metal: The Case of Ti(10(1)over-bar0)/TiO2(100)[J]. Journal of Physical Chemistry C,2012,116(6):4224-4233.
APA	L. G. Zhu,Q. M. Hu,R. Yang,&G. J. Ackland.(2012).Binding of an Oxide Layer to a Metal: The Case of Ti(10(1)over-bar0)/TiO2(100).Journal of Physical Chemistry C,116(6),4224-4233.
MLA	L. G. Zhu,et al."Binding of an Oxide Layer to a Metal: The Case of Ti(10(1)over-bar0)/TiO2(100)".Journal of Physical Chemistry C 116.6(2012):4224-4233.