Study of Nickel Segregation at the TiNi-Titanium Oxide Interface

Abstract:

Ab-intio investigations of atomic and molecular oxygen on TiNi(110) surface are performed by using the projector augmented wave method with generalized gradient approximation for the exchange-correlation functional. Our results confirm the formation of a Ni-rich interface TiO2(100)/TiNi(110), for which the formation energies (Hf) of point defects at the interfacial layers were estimated. It is shown that Hf of swap Ti-Ni defect has a lower energy than that for the Ni antisites at the interfacial layers. The formation energies of point defects in bulk TiNi, monoclinic TiO, and rutile TiO2 are also calculated. Our results demonstrate that Hf of Ni-antisites in TiO is twice less than that in TiO2. The formation of small Ni clusters is also discussed.

• Periodical: Materials Science Forum (Volumes 738-739)
• Pages: 269-273
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.738-739.269
• Online since: January 2013
• Authors: Svetlana E. Kulkova, Alexander V. Bakulin, Q. M. Hu, Rui Yang
• Keywords: Electronic Structure, Interface, Oxidation, TiNi

References

[1] S.A. Shabalovskaya, Physicochemical and biological aspects of Nitinol as a biomaterial, Int. Mater. Rev. 46 (2001) 1-18.

[2] S.A. Shabalovskaya, Critical overview of Nitinol surfaces and their modifications for medical applications, Acta Biomaterialia 4 (2008) 447-467.

DOI: 10.1016/j.actbio.2008.01.013

[3] S.E. Kulkova, D.V. Valujsky, J.S. Kim, G. Lee, Y.M. Koo, Surface electronic structure of Ti-based transition metal alloys, Phys. Rev. B 65 (2002) 085410-1-7.

DOI: 10.1103/physrevb.65.085410

[4] S.E. Kulkova, V.E. Egorushkin, S.V. Eremeev, S.S. Kulkov, Electronic structure of low index surfaces in TiNi and its change under oxide layer growth, Mater. Sci. Eng. A 438 (2006) 476-479.

DOI: 10.1016/j.msea.2006.02.188

[5] M. Nolan, S.A.M. Tofail, Density functional theory simulation of titanium migration and reaction with oxygen in the early stages of oxidation of equiatomic NiTi alloy, Biomaterials 31 (2010) 3439-3448.

DOI: 10.1016/j.biomaterials.2010.01.060

[6] G. Kresse, J. Furthmüller, Efficient iterative schemes for ab initio total energy calculations using a plane-wave basis set, Phys. Rev. B 54 (1996) 11169-11186.

DOI: 10.1103/physrevb.54.11169

[7] P.E. Blöchl, Projector augmented-wave method, Phys. Rev. B 50 (1995) 17953-17979.

DOI: 10.1103/physrevb.50.17953

[8] H. Tian, D. Schryvers, D. Liu, Q. Jiang, J. Van Humbeeck, Stability of Ni in nitinol oxide surfaces, Acta Biomaterialia 7 (2011) 892-899.

DOI: 10.1016/j.actbio.2010.09.009

[9] S.S. Kulkov, S.V. Eremeev, S.E. Kulkova, Hydrogen Adsorption on Low Index Surfaces of B2 Titanium Alloys, Physics of the Solid State 51 (2009) 1281-1289.

DOI: 10.1134/s1063783409060316