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Designing shape-memory Heusler alloys from first-principles

M. Siewert, M. Gruner, A. Dannenberg, A. Chakrabarti, H. Herper, M. Wuttig, S. Barman, S. Singh, A. Al-Zubi, T. Hickel, J. Neugebauer, M. Gillessen, R. Dronskowski, P. Entel

Applied Physics Letters, 99, 191904, (2011)

DOI: 10.1063/1.3655905

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The phase diagrams of magnetic shape-memory Heusler alloys, in particular, ternary Ni-Mn-Z and quarternary (Pt, Ni)-Mn-Z alloys with Z = Ga, Sn, have been addressed by density functional theory and Monte Carlo simulations. Finite temperature free energy calculations show that the phonon contribution stabilizes the high-temperature austenite structure while at low temperatures magnetism and the band Jahn-Teller effect favor the modulated monoclinic 14M or the nonmodulated tetragonal structure. The substitution of Ni by Pt leads to a series of magnetic shape-memory alloys with very similar properties to Ni-Mn-Ga but with a maximal eigenstrain of 14%.

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{"type":"article", "name":"m.siewert201111", "author":"M. Siewert and M. Gruner and A. Dannenberg and A. Chakrabarti and H. Herper and M. Wuttig and S. Barman and S. Singh and A. Al-Zubi and T. Hickel and J. Neugebauer and M. Gillessen and R. Dronskowski and P. Entel", "title":"Designing shapememory Heusler alloys from firstprinciples", "journal":"Applied Physics Letters", "volume":"99", "OPTnumber":"19", "OPTmonth":"11", "year":"2011", "OPTpages":"191904", "OPTnote":"", "OPTkey":"density functional theory; free energy; gallium alloys; Jahn-Teller effect; manganese alloys; Monte Carlo methods; nickel alloys; phase diagrams; platinum alloys; shape memory effects; tin alloys", "DOI":"10.1063/1.3655905"}
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