Surface electronic structure of Ti-based transition metal alloys

Kulkova, S. E.; Valujsky, D.V.; Kim, Jai Sam; Lee, Geunsik; Koo, Yang Mo

doi:10.1103/physrevb.65.085410

Cited by 14 publications

(7 citation statements)

References 43 publications

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“…In case of clean TiNi(001) surface, the large inward relaxation of the first interlayer distance was obtained for both alloy surface terminations [23,24]. The smaller change of this distance at Si/TiNi(001) Ni interface can be also explained by weaker chemical reactivity of Ni interfacial atoms.…”

Section: Atomic and Electronic Structure Of Si/tini(001) And Si/tini(mentioning

confidence: 90%

Adhesion at TiNi interfaces with Ta, Mo and Si

Бакулин

Тарасов

Meisner

et al. 2015

MATEC Web of Conferences

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Abstract. Atomic and electronic structure of (001) and (110) interfaces between TiNi and Ta, Mo, Si thin films are investigated by ab-initio method within density functional theory. It is shown that high adhesion properties can be attained at the Mo/TiNi(001)Ti interface, whereas the work of separation of Ta and Si films from alloy is substantial less. We found that the work of separation in case of (110) interface is lower than that at (001). Structural and electronic properties of considered interfaces are analysed. Our calculations of metal-oxide interfaces demonstrate that formation of intermediate titanium oxides layers can result in decrease of adhesion at Me/TiNi(110) interfaces.

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Section: Atomic and Electronic Structure Of Si/tini(001) And Si/tini(mentioning

confidence: 90%

Adhesion at TiNi interfaces with Ta, Mo and Si

Бакулин

Тарасов

Meisner

et al. 2015

MATEC Web of Conferences

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“…It should also be noted that the lower film layers interact with hydrogen indirectly, through the formation of hybridized states with the nearest neigh bors. Thus, the changes in the shape of the s and d states in the surface layer as compared to the states for the pure alloy surface can be directly related to pre ferred metal-hydrogen interactions, which depend strongly on the adsorbate surface site [19].…”

Section: Hydrogen Adsorption On the Pdta(001) Surfacementioning

confidence: 99%

Hydrogen adsorption and diffusion on the PdTa alloy surface

Kulkov

Бакулин

Kulkova

2014

J. Exp. Theor. Phys.

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The hydrogen adsorption on the PdTa alloy surface is studied using a pseudopotential method with a generalized gradient approximation for an exchange correlation functional. The most preferable hydrogen adsorption sites on two low index surfaces ((001), (110)) are determined. It is shown that hydrogen adsorption at the bridge site is preferred on the PdTa(001) surface that terminates by one or two tantalum lay ers and on PdTa(110). The preference of hydrogen adsorption at tantalum rich sites is caused by partial pop ulation of its d shell. During adsorption, the electronic structure of the states involved in interaction with hydrogen is shown to change most substantially, which is accompanied by the corresponding shifts of these states and the appearance of peaks in the densities of states of the metal in the region of the hydrogen valence band. The effect of hydrogen on the electron and structural characteristics of the surfaces is analyzed. The hydrogen diffusion barriers are calculated in the bulk of the alloy and from the surface into the bulk.

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“…Theoretically, NiTi alloy has been studied to understand the SMA effect and to study the electronic properties of intermetallic alloys. − However, theoretical studies on the oxidation of NiTi alloys are very rare. Kulkova et al studied the surface electronic structure of low index NiTi alloy surface, and they proposed that the Ti-terminated (100) surface should be highly reactive .…”

Section: Introductionmentioning

confidence: 99%

Oxygen Adsorption and Diffusion on NiTi Alloy (100) Surface: A Theoretical Study

2012

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The formation of the passive oxide surface layer accounts for the superior biocompatibility of NiTi alloy based implant materials. However, the usage NiTi alloy is limited by the long-term release of biotoxic Ni ion from the bulk, facilitated by the formation of defects and vacancies in the surface oxide layer during conventional processing. To aid the improvement of the biocompatibility of NiTi alloys, extensive first-principles based calculations were performed to uncover the microscopic mechanism for the temperature controlled oxidation of NiTi alloy. We show that the oxygen adsorption and diffusion on the NiTi surface are the elementary steps for the formation of a surface oxide layer. Oxygen will bind strongly with the alloy surface and even induce surface reconstruction, and the adsorption energy can be as high as −6.14 eV. The requested surface diffusion for formation of TiO2 surface terminations is thermodynamics driven, but the corresponding kinetics is strongly affected by temperatures. These result in formation of TiO at low temperatures and TiO2 at elevated temperatures.

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Surface electronic structure of Ti-based transition metal alloys

Cited by 14 publications

References 43 publications

Adhesion at TiNi interfaces with Ta, Mo and Si

Adhesion at TiNi interfaces with Ta, Mo and Si

Hydrogen adsorption and diffusion on the PdTa alloy surface

Oxygen Adsorption and Diffusion on NiTi Alloy (100) Surface: A Theoretical Study

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