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Crystal structures and shape-memory behaviour of NiTi

Nature Materials volume 2, pages 307–311 (2003)Cite this article

Abstract

Shape-memory alloys (SMAs) are a unique class of metal alloys that after a large deformation can, on heating, recover their original shape1. In the many practical applications of SMAs, the most commonly used material is NiTi (nitinol). A full atomic-level understanding of the shape-memory effect in NiTi is still lacking, a problem particularly relevant to ongoing work on scaling down shape-memory devices for use in micro-electromechanical systems. Here we present a first-principles density functional study of the structural energetics of NiTi. Surprisingly, we find that the reported B19′ structure2,3,4 of NiTi is unstable relative to a base-centred orthorhombic structure that cannot store shape memory at the atomic level. However, the reported structure is stabilized by a wide range of applied or residual internal stresses. We propose that the memory is stored primarily at the micro-structural level: this eliminates the need for two separate mechanisms in describing the two-way shape-memory effect.

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Figure 1: Martensitic distortions of the B2 crystal structure of NiTi.
Figure 2: Total energies and internal parameters with respect to monoclinic angle γ.
Figure 3: B19′ band structure along AΓYCΓB for different monoclinic angles, calculated using LDA-USPP.

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References

  1. Science and technology of shape-memory alloys: new developments. Mater. Res. Bull. 27, (2002).

  2. Kudoh, Y., Tokonami, M., Miyazaki, S. & Otsuka, K. Crystal structure of the martensite in Ti-49.2 at%Ni alloy analyzed by the single crystal X-ray diffraction method. Acta Metall. Mater. 33, 2049–2056 (1985).

    Article  CAS  Google Scholar 

  3. Michal, G.M. & Sinclair, R. The structure of TiNi martensite. Acta Crystallogr. B 37, 1803–1807 (1981).

    Article  Google Scholar 

  4. Bührer, W., Gotthardt, R., Kulik, A., Mercier, O. & Staub, F. Powder neutron diffraction study of nickel-titanium martensite. J. Phys. F 13, L77–L81 (1983).

    Article  Google Scholar 

  5. Marcinkowski, M.J., Sastri, A.S. & Koskimaki, D. Martensitic behaviour in the equi-atomic Ni-Ti alloy. Phil. Mag. 18, 945–958 (1968).

    Article  CAS  Google Scholar 

  6. Golestaneh, A.A. & Carpenter, J.M. Study of the martensitic transformation in shape-memory nitinol alloy by time-of-flight neutron diffraction techniques. Acta Metall. Mater. 38, 1291–1305 (1990).

    Article  CAS  Google Scholar 

  7. Wang, F.E., Pickart, S. & Alperin, H.A. Mechanism of the TiNi martensitic transformation and the crystal structures of TiNi-II and TiNi-III phases. J. Appl. Phys. 42, 97–112 (1972).

    Article  Google Scholar 

  8. Ye, Y.Y., Chan, C.T. & Ho, K.M. Structural and electronic properties of the martensitic alloys TiNi, TiPd, and TiPt. Phys. Rev. B 56, 3678–3689 (1997).

    Article  CAS  Google Scholar 

  9. Parlinski, K. & Parlinska-Wojtan, M. Lattice dynamics of NiTi austenite, martensite and R-phase. Phys. Rev. B 66, 064307 (2002).

    Article  Google Scholar 

  10. Huang, X., Bungaro, C., Godlevsky, V. & Rabe, K.M. Lattice instabilities of cubic NiTi from first principles. Phys. Rev. B 65, 014108 (2002).

    Article  Google Scholar 

  11. Huang, X., Rabe, K.M. & Ackland, G.J. First-principles study of the structural energetics of PdTi and PtTi. Phys. Rev. B 67, 024101 (2003).

    Article  Google Scholar 

  12. Hara, T., Ohba, T., Okunishi, E. & Otsuka, K. Structural study of R-phase in Ti-50.23 at.%Ni and Ti-47.75 at.%-1.50 at.%Fe alloys. Mater. Trans. JIM 38, 11–17 (1997).

    Article  CAS  Google Scholar 

  13. Lifshitz, I.M., Azbel M. Ya. & Kaganov, M.I. Electron Theory of Metals (Consultants Bureau, New York, 1973).

    Google Scholar 

  14. Kresse, G. & Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. Rev. B 47, R558–R561 (1993).

    Article  Google Scholar 

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

    Article  CAS  Google Scholar 

  16. Perdew, J.P. & Zunger, A. Self-interaction correction to density-functional approximations for many-electron systems. Phys. Rev. B 23, 5048–5079 (1981).

    Article  CAS  Google Scholar 

  17. Perdew, J.P. et al. Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Phys. Rev. B 46, 6671–6687 (1992).

    Article  CAS  Google Scholar 

  18. Vanderbilt, D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 41, 7892–7895 (1990).

    Article  CAS  Google Scholar 

  19. Methfessel, M. & Paxton, A.T. High-precision sampling for Brillouin-zone integration in metals. Phys. Rev. B 40, 3616–3621 (1989).

    Article  CAS  Google Scholar 

  20. Blöchl, P.E. Projector augmented-wave method. Phys. Rev. B 50, 17953–17979 (1994).

    Article  Google Scholar 

  21. Gonze, X. et al. First-principles computation of material properties: the ABINIT software project. Comput. Mater. Sci. 25, 478–492 (2002).

    Article  Google Scholar 

  22. Troullier, N. & Martins, J.L. Efficient pseudopotentials for plane-wave calculations. Phys. Rev. B 43, 1993–2006 (1991).

    Article  CAS  Google Scholar 

  23. Blaha, P., Schwarz, K., Sorantin, P. & Trickey, S.B. Full-potential, linearized augmented plane wave programs for crystalline systems. Comput. Phys. Commun. 59, 399–415 (1990).

    Article  CAS  Google Scholar 

  24. Goo, E. & Sinclair, R. The B2 to R transformation in Ti50Ni47Fe3 and Ti49.5Ni50.5 alloys. Acta Metall. 33, 1717–1723 (1985).

    Article  CAS  Google Scholar 

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Acknowledgements

We thank R. D. James, K. Bhattacharya and I. I. Naumov for valuable discussions. This work was supported by AFOSR/MURI F49620-98-1-0433. The calculations were performed on the SGI Origin 3000 and IBM SP3 at ARL MSRC.

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Authors and Affiliations

  1. Department of Physics and Astronomy, Rutgers University, Piscataway, 08854-8019, New Jersey, USA

    Xiangyang Huang, Graeme J. Ackland & Karin M. Rabe

  2. School of Physics and Astronomy, The University of Edinburgh, Edinburgh, EH9 3JZ, Scotland

    Graeme J. Ackland

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  1. Xiangyang Huang
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Correspondence to Graeme J. Ackland.

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Huang, X., Ackland, G. & Rabe, K. Crystal structures and shape-memory behaviour of NiTi. Nature Mater 2, 307–311 (2003). https://doi.org/10.1038/nmat884

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