Abstract
We have carried out ab-initio calculations of the local structure of Mn and Ni in the Mn2Ni1.5In0.5 alloy with different site occupancies in order to understand the similarities in martensitic and magnetic properties of Mn2Ni1+xIn1−x and Ni2Mn1+xIn1−x alloys. Our results show that in Mn2Ni1+xIn1−x alloys, there is a strong possibility of Mn atoms occupying all the three X, Y, and Z sites of the X2YZ Heusler structure, while Ni atoms preferentially occupy the X sites. Such a site occupancy disorder of Mn atoms is in addition to a local structural disorder due to size differences between Mn and In atoms, which is also present in Ni2Mn1+xIn1−x alloys. Further, a comparison of the calculations with experimental x-ray absorption fine structure at the Mn and Ni K edges in Mn2−yNi1.6+yIn0.4 (−0.08 ≤ y ≤ 0.08) indicates a strong connection between martensitic transformation and occupancy of Z sites by Mn atoms.
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