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Magnetic properties and possible martensitic transformation in Mn<sub>2</sub>NiSi and Ni<sub>2</sub>MnSi Heusler alloys

Author:
Qing-Long Fang  Jian-Min Zhang  Xu-Mei Zhao  Ke-Wei Xu  Vincent Ji  


Journal:
Journal of Magnetism and Magnetic Materials


Issue Date:
2014


Abstract(summary):

Abstract The magnetic properties and electronic structure of Mn 2 NiSi and Ni 2 MnSi Heusler alloys have been studied by using the first-principles. The possible non-modulated martensitic transformations in Mn 2 NiSi and Ni 2 MnSi alloys have been investigated. In both austenitic and martensitic phases, Mn 2 NiSi is a ferrimagnet. The antiparallel alignment of Mn (A) and Mn (B) moments is found. In martensitic Mn 2 NiSi, the global energy minimum occurs at c / a =1.37 with 1% decrease of the martensitic cell volume. The energy difference Δ E between the austenitic and martensitic phases is 400 meV/cell, so it is more likely to realize martensitic transformation for Mn 2 NiSi alloy. Unlike Mn 2 NiSi alloy, the global energy minimum occurs at c / a =1.02 without cell volume change in martensitic Ni 2 MnSi. But the energy difference Δ E between the austenitic and martensitic phases is only 0.3 meV/cell. Meanwhile, around c / a =1 an anomaly is observed in the E tot – c / a curve which is related to a very slightly martensitic distortion trend in Ni 2 MnSi. Highlights • The global energy minimum occurs at c / a =1.37 in martensitic Mn 2 NiSi. • It is more likely to realize martensitic transformation in Mn 2 NiSi. • The energy difference Δ E between the austenitic and martensitic phases is only 0.3 meV/cell. • A very slightly martensitic distortion trend in Ni 2 MnSi.


Page:
42-42


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