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Computational Studies of the NiTi Alloy System: Bulk, Supercell, and Surface Calculations

Published online by Cambridge University Press:  15 March 2011

Amanda C. Stott ,
Phillip B. Abel ,
Christopher DellaCorte ,
Stephen V. Pepper  and
David A. Dixon
Amanda C. Stott
Affiliation:
Department of Chemistry, The University of Alabama, Shelby Hall, Box 870336, Tuscaloosa, AL 35487-0336 NASA Glenn Research Center, Tribology and Mechanical Components Branch, Cleveland, OH 44135
Phillip B. Abel
Affiliation:
NASA Glenn Research Center, Tribology and Mechanical Components Branch, Cleveland, OH 44135
Christopher DellaCorte
Affiliation:
NASA Glenn Research Center, Tribology and Mechanical Components Branch, Cleveland, OH 44135
Stephen V. Pepper
Affiliation:
NASA Glenn Research Center, Tribology and Mechanical Components Branch, Cleveland, OH 44135
David A. Dixon
Affiliation:
Department of Chemistry, The University of Alabama, Shelby Hall, Box 870336, Tuscaloosa, AL 35487-0336
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Abstract

Plane wave ab initio density functional theory (DFT) calculations of the B2 NiTi (100), (110), and (111) surfaces, the B2 and B19´ phases of NiTi, and the supercell structures of NiTi, Ni4Ti3 and Ni3Ti are reported. Electronic energies from the electronic structure calculations are used to assess relative stability of the different surface and supercell geometries.

Keywords

alloychemical compositionsecond phases
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1295: Symposium N – Intermetallic-Based Alloys for Structural and Functional Applications , 2011 , mrsf10-1295-n01-06
Copyright
Copyright © Materials Research Society 2011

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References

REFERENCES

1. Fu, Y., Huang, W., Du, W., H., Huang, X., Tan, J., Gao, X., Surface Coatings Technology, 145, 107(2001).Google Scholar
2. Huang, X., Ackland, G., Rabe, K., Nature Materials, 2, 307(2003).Google Scholar
3. Garay, J., Anselmi-Tamburini, U., Munir, Z., Acta Mater., 51, 4487(2003).Google Scholar
4. Liang, Y.N., Li, S.Z., Jin, Y.B., Jin, Y.B. W., Li, S., Wear, 198, 236(1996).Google Scholar
5. Stott, A. C., Brauer, J. I., Garg, A., Pepper, S. V., Abel, P. B., DellaCorte, C., Noebe, R. D., Glennon, G., Bylaska, E., and Dixon, D. A., J. Phys. Chem. C 114, 19704(2010).Google Scholar
6. Kresse, G., Furthmüller, G.; J. Phys. Rev. B., 47, 558(1993).Google Scholar
7. Kresse, G., Furthmüller, J.. Phys Rev B, 54, 11169(1996).Google Scholar
8. Blöchl, P. E., Phys. Rev. B, 50, 17953(1994).Google Scholar
9. Kress, G., Joubert, J., Phys. Rev. B, 59, 1758(1999).Google Scholar
10. Perdew, J.P., Chevary, J.A., Vosko, S.H., Jackson, K.A., Pederson, M.R., Singh, D.J., and Fiolhais, C.. Phys. Rev. B, 46, 6671 (1992).Google Scholar
11. Perdew, J.P., Chevary, J.A., Vosko, S.H., Jackson, K.A., Pederson, M.R., Singh, D.J., and Fiolhais, C.. Phys. Rev. B, 48, 4978 (1993).Google Scholar
12. Sitepu, H., Schmal, W. W., Stalick, J. K., Appl. Phys. A 74, 1719 (2002)Google Scholar
13. Perdew, J. P., Burke, K., Ernzerhof, M., Phys. Rev. Lett. 80, 891 (1998); Perdew, J. P., Burke, K., Ernzerhof, M., Phys. Rev. Lett., 77, 3865(1996).Google Scholar
14. Perdew, J. P., Wang, Y., Phys. Rev. B, 45, 13244 (1992).Google Scholar
15. Wagner, M. F.–X., Windl, W., Acta Mater., 56, 6232 (2008).Google Scholar
16. Hatcher, N., Kontsevoi, Y., Freeman, A. J., Phys. Rev. B., 79, 020202 (2009).Google Scholar
17. Moore, C. E., Atomic Energy Levels as Derived from the Analysis of Optical Spectra, Volume 1, H to V; U.S. National Bureau of Standards Circular 467; U.S. Department of Commerce, National Technical Information Service, COM-72-50282: Washington, D C (1949).Google Scholar
18. Philipsen, P. H., Baerends, E. J., Phys. Rev. B., 54, 5326 (1996).Google Scholar
19. Chase, M. W. Jr, NIST-JANAF Thermochemical Tables, 4th Ed., J. Phys. Chem. Ref. Data, Monograph 9 (1998).Google Scholar
20. Lai, W. S., Liu, B. X., J. Phys. Condens. Matter, 12, 53 (2000).Google Scholar
21. Pasturel, A., Colinet, C., Nguyen, M. D., Paxton, A. T., van Schilfgaarde, M., Phys. Rev. B., 52, 176 (1995).Google Scholar
22. Esin, Y. O., Valishev, M. G., Ermakov, A. F., Gel’d, O., Petrushevsku, M. S., Russ. J. Phys. Chem., 55, 42 (1981).Google Scholar
23. Barrett, S. D., Dhesi, S. S., The Structure of Rare-Earth Metal Surfaces, Imperial College Press, River Edge, NJ (2001).Google Scholar
24. Koroteev, Y. M., Lipnitskii, A. G., Chulkov, E. V., Silkin, V.M, Surf. Sci., 507, 199 (2002).Google Scholar