Skip to main content
SpringerLink
Log in

First-principles study of elastic and vibrational properties of Ni2MnIn magnetic shape memory alloys

  • Published:
The European Physical Journal B Aims and scope Submit manuscript

Abstract.

We present the results of ab initio calculations of lattice dynamics and the second order elastic stiffness constants of nickel-based magnetic shape memory alloy Ni2MnIn in stoichiometric composition. The plane wave basis sets and pseudopotential method within spin-polarized generalized gradient approximation (σ-GGA) scheme of the density functional theory (DFT) is applied. Elastic constants are calculated by tetragonal and monoclinic isochoric strains on cubic L21 structure. The calculated elastic constants agree very well with the recent ultrasonic experimental data. Phonon dispersion spectra are investigated within linear response technique of the density functional perturbation theory (DFPT). A vibrational anomaly is observed in phonon spectra at the transverse acoustic mode (TA2) in [ζ ζ0] direction at wavevector ζ = 0.3 as an indication of the structural instability of the system to shear deformation. This anomaly is also verified by the low shear modulus and large elastic anisotropy ratio. Phonon dispersion curves are in excellent agreement with the results of recent neutron diffraction experiments.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. K. Ullakko, J.K. Huang, C. Kanter, R.C. O’Handley, V.V. Kokarin, Appl. Phys. Lett. 69, 1966 (1996)

    Article  ADS  Google Scholar 

  2. A. Sozinov, A.A. Likhachev, N. Lanska, K. Ullakko, Appl. Phys. Lett. 80, 1746 (2002)

    Article  ADS  Google Scholar 

  3. X. Moya, L. Mañosa, A. Planes, T. Krenke, M. Acet, V.O. Garlea, T.A. Lograsso, D.L. Schlagel, J.L. Zarestky, Phys. Rev. B 73, 064303 (2006)

    Article  ADS  Google Scholar 

  4. P. Entel, V.D. Buchelnikov, V.V. Khovailo, A.T. Zayak, W.A. Adeagbo, M.E. Gruner, H.C. Herper, E.F. Wassermann, J. Phys. D Appl. Phys. 39, 865 (2006)

    Article  ADS  Google Scholar 

  5. A.T. Zayak, P. Entel, K.M. Rabe, W.A. Adeagbo, M. Acet, Phys. Rev. B 72, 054113 (2005)

    Article  ADS  Google Scholar 

  6. Y. Lee, J.Y. Rhee, B.N. Harman, Phys. Rev. B 66, 054424 (2002)

    Article  ADS  Google Scholar 

  7. A. Zheludev, S.M. Shapiro, P. Wochner, A. Shwartz, M. Wall, L.E. Tanner, Phys. Rev. B 51, 11310 (1995)

    Article  ADS  Google Scholar 

  8. T. Büsgen, J. Feydt, R. Hassdorf, S. Thienhaus, M. Moske, M. Boese, A. Zayak, P. Entel, Phys. Rev. B 70, 014111 (2004)

    Article  ADS  Google Scholar 

  9. A. Morito, T. Kakeshita, K. Hirata, K. Otsuko, Acta. Mater. 46, 5377 (1998)

    Article  Google Scholar 

  10. Y. Sutou, Y. Imano, N. Koeda, T. Omori, R. Kainuma, K. Ishida, K. Oikawa, Appl. Phys. Lett. 85, 4358 (2004)

    Article  ADS  Google Scholar 

  11. X. Moya, D. González-Alonso, L. Mañosa, A. Planes, V.O. Garlea, T.A. Lograsso, D.L. Schlagel, J.L. Zarestky, S. Aksoy, M. Acet, Phys. Rev. B 79, 214118 (2009)

    Article  ADS  Google Scholar 

  12. S. Imada, A. Yamasaki, T. Kanomata, T. Muro, A. Sekiyama, S. Suga, J. Mag. Mag. Mater. 310, 1857 (2007)

    Article  ADS  Google Scholar 

  13. J.M. Scholtyssek, G. Meier, U. Merkt, J. Crys. Grow. 311, 79 (2008)

    Article  ADS  Google Scholar 

  14. T. Kanomata, T. Yasuda, S. Sasaki, H. Nishihara, R. Kainuma, W. Ito, K. Oikawa, K. Ishida, K.-U. Neumann, K.R.A. Ziebeck, J. Mag. Mag. Mater. 321, 773 (2009)

    Article  ADS  Google Scholar 

  15. B.L. Ahuja, A. Dashora, N.L. Heda, K.R. Priolkar, L. Vadkhiya, M. Itou, N. Lobo, Y. Sakurai, A. Chakrabarti, S. Singh, S.R. Barman, J. Phys.: Condens. Matter 22, 446001 (2010)

    Article  ADS  Google Scholar 

  16. Y.V. Kudryavtsev, Y.P. Lee, J.Y. Rhee, Phys. Rev. B 69, 195104 (2004)

    Article  ADS  Google Scholar 

  17. Quantum-espresso is a community project for high-quality quantum-simulation software, based on density-functional theory, and coordinated by Paolo Giannozzi. See http://www.quantum-espresso.org and http://www.pwscf.org

  18. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G.L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A.P. Seitsonen, A. Smogunov, P. Umari, R.M. Wentzcovitch, J. Phys.: Condens. Matter 21, 395502 (2009)

    Article  Google Scholar 

  19. F.D. Murnaghan, Proc. Natl. Acad. Sci. USA 3, 244 (1944)

    Article  MathSciNet  ADS  Google Scholar 

  20. P. Vinet, J. Ferrante, J.R. Smith, J.H. Rose, J. Phys. C 19, L467 (1986)

    Article  ADS  Google Scholar 

  21. O. Gülseren, R.E. Cohen, Phys. Rev. B 65, 064103 (2002)

    Article  ADS  Google Scholar 

  22. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)

    Article  ADS  Google Scholar 

  23. H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1976)

    Article  MathSciNet  ADS  Google Scholar 

  24. M. Methfessel, A.T. Paxton, Phys. Rev. B 40, 3616 (1989)

    Article  ADS  Google Scholar 

  25. X. Gonze, Phys. Rev. A 52, 1086 (1995)

    Article  ADS  Google Scholar 

  26. X. Gonze, Phys. Rev. A 52, 1096 (1995)

    Article  ADS  Google Scholar 

  27. S. Baroni, S. de Gironcoli, A.D. Corso, Rev. Mod. Phys. 73, 515 (2001)

    Article  ADS  Google Scholar 

  28. S. Chatterjee, V.R. Singh, A.K. Deb, S. Giri, S.K. De, I. Dasgupta, S. Majumdar, J. Mag. Mag. Mater. 322, 102 (2010)

    Article  ADS  Google Scholar 

  29. H. Rached, D. Rached, R. Khenata, A.H. Reshak, M. Rabah, Phys. Stat. Sol. B 246, 1580 (2009)

    Article  ADS  Google Scholar 

  30. A. Planes, L. Mañosa, Solid State Phys. 55, 159 (2001)

    Article  Google Scholar 

  31. K. Parlinski, Z.-Q. Li, Y. Kawazoe, Phys. Rev. Lett. 78, 4063 (1997)

    Article  ADS  Google Scholar 

  32. R. Martin, Electronic Structure: Basic Theory and Practical Methods (Cambridge University Press, 2004), pp. 398-399

  33. C. Bungaro, K.M. Rabe, A.D. Corso, Phys. Rev. B 68, 134104 (2003)

    Article  ADS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Department of Physics, Karabük University, 78050, Karabük, Turkey

    S. Ağduk & G. Gökoğlu

Authors
  1. S. Ağduk
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. G. Gökoğlu
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to G. Gökoğlu.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Ağduk, S., Gökoğlu, G. First-principles study of elastic and vibrational properties of Ni2MnIn magnetic shape memory alloys. Eur. Phys. J. B 79, 509–514 (2011). https://doi.org/10.1140/epjb/e2011-10780-3

Download citation

  • Received:

  • Revised:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1140/epjb/e2011-10780-3

Keywords

Search

Navigation