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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Published in | Materials science--Poland Vol. 32; no. 3; pp. 396 - 401 |
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Main Authors | , , , , , |
Format | Journal Article |
Language | English |
Published |
Warsaw
Versita
01.09.2014
|
Subjects | |
Online Access | Get full text |
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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. |
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ISSN: | 2083-1331 2083-134X 2083-134X |
DOI: | 10.2478/s13536-014-0219-8 |