Electronic structure and possible martensitic transformation in Ni2FeIn alloy

The electronic structure and magnetic properties of Heusler alloys (Ni 2 FeIn) have been studied by first principle calculations. The possible tetragonal martensitic transformation has been predicted and the structure optimization was made on cubic austenitic Ni 2 FeIn in Cu 2 MnAl type. The equilib...

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Bibliographic Details
Published inMaterials science--Poland Vol. 32; no. 3; pp. 396 - 401
Main Authors Gu, Yungao, Xue, Fang, Zhao, Guoqing, Liu, Guodong, Liu, Yang, Li, Songtao
Format Journal Article
LanguageEnglish
Published Warsaw Versita 01.09.2014
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Summary:The electronic structure and magnetic properties of Heusler alloys (Ni 2 FeIn) have been studied by first principle calculations. The possible tetragonal martensitic transformation has been predicted and the structure optimization was made on cubic austenitic Ni 2 FeIn in Cu 2 MnAl type. The equilibrium lattice constant of austenitic Ni 2 FeIn is 6.03 Å. In tetragonal phase, the global energy minimum occurs at c/a = 1.29. The corresponding equilibrium lattice constants for martensite Ni 2 FeIn are a = b = 5.5393 Å and c = 7.1457 Å, respectively. In the austenitic phase, E F is located at the peak in the minority DOS for c/a = 0.96 to 1.20, but in the martensitic phase, E F moves to the bottom of the valley in the minority DOS, reducing the value of N( E F ) effectively. Both austenitic and martensitic phases are ferromagnetic and the Ni and Fe partial moments contribute mainly to the total moments. Therefore, the martensitic transformation behavior in Ni 2 FeIn is predicted.
ISSN:2083-1331
2083-134X
2083-134X
DOI:10.2478/s13536-014-0219-8