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Ab Initio Predicted Impact of Pt on Phase Stabilities in Ni-Mn-Ga Heusler Alloys

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Abstract

The paper discusses the stabilization of the martensite in Ni2MnGa at finite temperatures that is caused by the substitution of Ni by Pt. For this purpose a recently developed ab initio based formalism employing density functional theory is applied. The free energies of the relevant austenite and martensite phases of Ni1.75Pt0.25MnGa are determined incorporating quasiharmonic phonons and fixed-spin magnons. In addition the dependence of the transition temperatures on the Pt concentration is investigated. Though our results are in qualitative agreement with estimates based on ground-state energies, they clearly demonstrate that a proper treatment of finite temperature contributions is important to predict the martensitic transition quantitatively.

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References

  1. K. Ullakko, J.K. Huang, C. Kantner, R.C. O’Handley, and V.V. Kokorin, Large Magnetic-Field-Induced Strains in Ni2MnGa Single Crystals, Appl. Phys. Lett., 1996, 69(13), p 1966-1968, in English

    Article  ADS  Google Scholar 

  2. A. Planes, L. Mañosa, and M. Acet, Magnetocaloric Effect and its Relation to Shape-Memory Properties in Ferromagnetic Heusler Alloys, J. Phys. Condens. Matter, 2009, 21(23), p 233201

    Article  ADS  Google Scholar 

  3. P. Entel, A. Dannenberg, M. Siewert, H.C. Herper, M.E. Gruner, V.D. Buchelnikov, and V.A. Chernenko, Composition-Dependent Basics of Smart Heusler Materials from First-Principles Calculations, Mater. Sci. Forum, 2011, 684, p 1-29

    Article  Google Scholar 

  4. M. Siewert, M.E. Gruner, A. Hucht, H.C. Herper, A. Dannenberg, A. Chakrabarti, N. Singh, R. Arróyave, and P. Entel, A First-Principles Investigation of the Compositional Dependent Properties of Magnetic Shape Memory Heusler Alloys, Adv. Eng. Mater, 2012, 14(8), p 530-546

    Article  Google Scholar 

  5. A. Sozinov, A.A. Likhachev, N. Lanska, and K. Ullakko, Giant Magnetic-Field-Induced Strain in NiMnGa Seven-Layered Martensitic Phase, Appl. Phys. Lett., 2002, 80(10), p 1746-1748

    Article  ADS  Google Scholar 

  6. A. Sozinov, N. Lanska, A. Soroka, and W. Zou, 12% Magnetic Field-Induced Strain in Ni-Mn-Ga-Based Non-modulated Martensite, Appl. Phys. Lett., 2013, 102(2), p 021902

    Article  ADS  Google Scholar 

  7. K. Koho, O. Soderberg, N. Lanska, Y. Ge, X. Liu, L. Straka, J. Vimpari, O. Heczko, and V.K. Lindroos, Effect of the Chemical Composition to Martensitic Transformation in Ni-Mn-Ga-Fe Alloys, Mater. Sci. Eng. A, 2004, 378(1–2), p 384-388, in English

    Article  Google Scholar 

  8. H. Morito, K. Oikawa, A. Fujita, K. Fukamichi, R. Kainuma, and K. Ishida, Enhancement of Magnetic-Field-Induced Strain in Ni–Fe–Ga–Co Heusler Alloy, Scr. Mater., 2005, 53(11), p 1237-1240

    Article  Google Scholar 

  9. M. Siewert, M.E. Gruner, A. Dannenberg, A. Chakrabarti, H.C. Herper, M. Wuttig, S.R. Barman, S. Singh, A. Al-Zubi, T. Hickel, J. Neugebauer, M. Gillessen, R. Dronskowski, and P. Entel, Designing Shape-Memory Heusler Alloys from First-Principles, Appl. Phys. Lett., 2011, 99(19), p 191904

    Article  ADS  Google Scholar 

  10. S. Singh, K.R.A. Ziebeck, E. Suard, P. Rajput, S. Bhardwaj, A.M. Awasthi, and S.R. Barman, Modulated Structure in the Martensite Phase of Ni1.8Pt0.2MnGa: A Neutron Diffraction Study, Appl. Phys. Lett., 2012, 101(17), p 171904

    Article  ADS  Google Scholar 

  11. T. Hickel, B. Grabowski, F. Körmann, and J. Neugebauer, Advancing Density Functional Theory to Finite Temperatures: Methods and Applications in Steel Design, J. Phys. Condens. Matter, 2012, 24(5), p 053202

    Article  ADS  Google Scholar 

  12. M.A. Uijttewaal, T. Hickel, J. Neugebauer, M.E. Gruner, and P. Entel, Understanding the Phase Transitions of the Ni2MnGa Magnetic Shape Memory System from First Principles, Phys. Rev. Lett., 2009, 102, p 035702

    Article  ADS  Google Scholar 

  13. T. Hickel, M.A. Uijttewaal, A. Al-Zubi, B. Dutta, B. Grabowski, and J. Neugebauer, Ab-Initio Based Prediction of Phase Diagrams: Application to Magnetic Shape Memory Alloys, Adv. Eng. Mater, 2012, 14(8), p 547-561

    Article  Google Scholar 

  14. F. Körmann, A. Dick, B. Grabowski, T. Hickel, and J. Neugebauer, Atomic Forces at Finite Magnetic Temperatures: Phonons in Paramagnetic Iron, Phys. Rev. B, 2012, 85, p 125104

    Article  ADS  Google Scholar 

  15. G. Kresse and J. Furthmüller, Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set, Phys. Rev. B, 1996, 54(16), p 11169-11186

    Article  ADS  Google Scholar 

  16. G. Kresse and D. Joubert, From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method, Phys. Rev. B, 1999, 59(3), p 1758-1775

    Article  ADS  Google Scholar 

  17. P.E. Blöchl, Projector Augmented-Wave Method, Phys. Rev. B, 1994, 50(24), p 17953-17979

    Article  ADS  Google Scholar 

  18. J.P. Perdew, K. Burke, and M. Ernzerhof, Generalized Gradient Approximation Made Simple, Phys. Rev. Lett., 1996, 77(18), p 3865-3868

    Article  ADS  Google Scholar 

  19. P.E. Blöchl, O. Jepsen, and O.K. Andersen, Improved Tetrahedron Method for Brillouin-Zone Integrations, Phys. Rev. B, 1994, 49(23), p 16223-16234

    Article  ADS  Google Scholar 

  20. M. Methfessel and A.T. Paxton, High-Precision Sampling for Brillouin-Zone Integration in Metals, Phys. Rev. B, 1989, 40(6), p 3616-3621

    Article  ADS  Google Scholar 

  21. S. Boeck, C. Freysoldt, A. Dick, L. Ismer, and J. Neugebauer, The Object-Oriented DFT Program Library S/PHI/nX, Comput. Phys. Commun., 2011, 182(3), p 543-554

    Article  ADS  Google Scholar 

  22. A.I. Liechtenstein, M.I. Katsnelson, V.P. Antropov, and V.A. Gubanov, Local Spin Density Functional Approach to the Theory of Exchange Interactions in Ferromagnetic Metals and Alloys, J. Magn. Magn. Mater., 1987, 67(1), p 65-74

    Article  ADS  Google Scholar 

  23. H. Ebert, Electronic Structure and Physical Properties of Solids, Lecture Notes in Physics, H. Dreysee, Ed., Springer, Berlin, 1999, p 191-246

  24. H. Ebert, D. Ködderitzsch, and J. Minár, Calculating Condensed Matter Properties Using the KKR-Green’s Function Method—Recent Developments and Applications, Rep. Prog. Phys., 2011, 74(9), p 096501

    Article  ADS  Google Scholar 

  25. B. Dutta, A. Al-Zubi, T. Hickel, J. Neugebauer, Chemical Trends for Phase Transitions in Ni-Mn-Ga Derived from First Principles, Phys. Rev. Lett, in preparation.

  26. N.D. Mermin, Thermal Properties of the Inhomogeneous Electron Gas, Phys. Rev., 1965, 137(5A), p A1441-A1443

    Article  ADS  MathSciNet  Google Scholar 

  27. J. Xie, S. de Gironcoli, S. Baroni, and M. Scheffler, First-Principles Calculation of the Thermal Properties of Silver, Phys. Rev. B, 1999, 59(2), p 965-969

    Article  ADS  Google Scholar 

  28. J. Enkovaara, A. Ayuela, J. Jalkanen, L. Nordström, and R.M. Nieminen, First Principles Calculations of Spin Spirals in Ni2MnGa and Ni2MnAl, Phys. Rev. B, 2003, 67, p 054417

    Article  ADS  Google Scholar 

  29. V.L. Moruzzi, P.M. Marcus, K. Schwarz, and P. Mohn, Ferromagnetic Phases of bcc and fcc Fe Co, and Ni, Phys. Rev. B, 1986, 34(3), p 1784-1791

    Article  ADS  Google Scholar 

  30. M.D. Kuz’min, Shape of Temperature Dependence of Spontaneous Magnetization of Ferromagnets: Quantitative Analysis, Phys. Rev. Lett., 2005, 94, p 107204

    Article  ADS  Google Scholar 

  31. V.V. Khovailo, V. Novosad, T. Takagi, D.A. Filippov, R.Z. Levitin, and A.N. Vasil’ev, Magnetic Properties and Magnetostructural Phase Transitions in Ni2+xMn1−xGa Shape Memory Alloys, Phys. Rev. B, 2004, 70, p 174413

    Article  ADS  Google Scholar 

  32. T. Krenke, M. Acet, E.F. Wassermann, X. Moya, L. Mañosa, and A. Planes, Ferromagnetism in the Austenitic and Martensitic States of Ni-Mn-In Alloys, Phys. Rev. B, 2006, 73, p 174413

    Article  ADS  Google Scholar 

  33. P. Entel, M. Siewert, M.E. Gruner, H.C. Herper, D. Comtesse, R. Arróyave, N. Singh, A. Talapatra, V.V. Sokolovskiy, V.D. Buchelnikov, F. Albertini, L. Righi, and V.A. Chernenko, Complex Magnetic Ordering as a Driving Mechanism of Multifunctional Properties of Heusler Alloys from First Principles, Eur. Phys. J. B., 2013, 86, p 65

    Article  ADS  Google Scholar 

  34. D. Comtesse, M.E. Gruner, M. Ogura, V.V. Sokolovskiy, V.D. Buchelnikov, A. Grünebohm, R. Arróyave, N. Singh, T. Gottschall, O. Gutfleisch, V.A. Chernenko, F. Albertini, S. Fähler, and P. Entel, First-Principles Calculation of the Instability Leading to Giant Inverse Magnetocaloric Effects, Phys. Rev. B, 2014, 89, p 184403

    Article  ADS  Google Scholar 

  35. P. Entel, Unpublished Result

  36. P.J. Webster, K.R.A. Ziebeck, S.L. Town, and M.S. Peak, Magnetic Order and Phase Transformation in Ni2MnGa, Philos. Mag. B, 1984, 49(3), p 295-310

    Article  ADS  Google Scholar 

  37. N. Saunders and A.P. Miodownik, CALPHAD (Calculation of Phase Diagrams): A Comprehensive Guide, Pergamon Materials Series, Vol. 1, Pergamon, Elsevier Science, Oxford, 1998

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Acknowledgment

We acknowledge Deutsche Forschungsgemeinschaft (DFG) for providing funding for this work within the priority program SPP1599. BD acknowledges Blazej Grabowski, Fritz Körmann, Poulumi Dey and Albert Glensk for useful discussions. TH acknowledges the always stimulating discussions with the 2014 Hume-Rothery award recipient Rainer Schmid-Fetzer.

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Authors and Affiliations

  1. Max-Planck-Institut für Eisenforschung GmbH, 40237, Düsseldorf, Germany

    Biswanath Dutta, Tilmann Hickel & Jörg Neugebauer

  2. Faculty of Physics and CENIDE, University of Duisburg-Essen, 47048, Duisburg, Germany

    Peter Entel

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  1. Biswanath Dutta
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Correspondence to Biswanath Dutta.

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Dutta, B., Hickel, T., Entel, P. et al. Ab Initio Predicted Impact of Pt on Phase Stabilities in Ni-Mn-Ga Heusler Alloys. J. Phase Equilib. Diffus. 35, 695–700 (2014). https://doi.org/10.1007/s11669-014-0342-6

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  • DOI: https://doi.org/10.1007/s11669-014-0342-6

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