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The Effect of Local Arrangement of Excess Mn on Phase Stability in Ni–Mn–Ga Martensite: An Ab Initio Study

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The effect of excess Mn on the stability of modulation and elastic properties was investigated using ab initio electronic structure calculations in Ni–Mn–Ga magnetic shape memory alloy. We used the structure of four layered modulated martensite known as 4O to describe modulation of the martensitic lattice. We found that elastic properties of stoichiometric 4O martensite are very similar to elastic properties of 10M martensite reported in previous calculations. The modulated structure becomes less stable than nonmodulated martensite above 3 at.% of excess Mn which corresponds very well to experimental observation at low temperature. Elastic properties of NM martensite are not significantly affected by Mn content nor local arrangements of Mn-excess atoms. We also found that Mn-excess atoms prefer occupation of distant positions for low Mn-excess composition. The occupation of closest position is preferred for alloys with higher content of Mn.

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We thank Alexei Sozinov for fruitful discussions. This work was supported by the Ministry of Education, Youth and Sports of the Czech Republic within the Program OP VVV “Excellent Research Teams” under Project CZ.02.1.01/0.0/0.0/15_003/0000487-MATFUN, by the Large Infrastructures for Research, Experimental Development and Innovations project “IT4Innovations National Supercomputing Center-LM2015070” and by the Czech Science Foundation under Project No. 17-00062S. D. H. and M. Z. are also grateful for the financial support through Scientific & Technological Cooperation of the Austrian Agency for International Cooperation in Education and Research (WTZ-CZ-06/8J18AT004). M. Z. also acknowledges support from the Czech-Austrian scholarship program AKTION (Contract No. ICM-2017-09370).

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Correspondence to Martin Zelený.

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This article is an invited submission to Shape Memory and Superelasticity selected from presentations at the International Conference on Ferromagnetic Shape Memory Alloys (ICFSMA) held June 2–7, 2019 in Prague, Czech Republic, and has been expanded from the original presentation.

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Zelený, M., Heczko, M., Janovec, J. et al. The Effect of Local Arrangement of Excess Mn on Phase Stability in Ni–Mn–Ga Martensite: An Ab Initio Study. Shap. Mem. Superelasticity (2019). https://doi.org/10.1007/s40830-019-00247-0

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  • Ni–Mn–Ga
  • Magnetic shape memory
  • Martensitic transformation
  • Elastic properties
  • Ab initio calculation