Anti-site disorder and improved functionality of Mn2NiX (X = Al, Ga, In, Sn) inverse Heusler alloys

Recent first-principles calculations have predicted Mn2NiX (X = Al, Ga, In, Sn) alloys to be magnetic shape memory alloys. Moreover, experiments on Mn2NiGa and Mn2NiSn suggest that the alloys deviate from the perfect inverse Heusler arrangement and that there is chemical disorder at the sublattices...

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Bibliographic Details
Published inJournal of applied physics Vol. 116; no. 13; p. 133903
Main Authors Souvik, Paul, Kundu Ashis, Sanyal Biplab, Ghosh Subhradip
Format Journal Article
LanguageEnglish
Published Melville American Institute of Physics 07.10.2014
American Institute of Physics (AIP)
Subjects
ALUMINIUM COMPOUNDS
Applied physics
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
ELECTRONIC STRUCTURE
EXCHANGE INTERACTIONS
First principles
GALLIUM COMPOUNDS
HEUSLER ALLOYS
INDIUM COMPOUNDS
Lattices (mathematics)
MAGNETIC PROPERTIES
MANGANESE COMPOUNDS
Martensitic transformations
NICKEL COMPOUNDS
Organic chemistry
PHASE STABILITY
PHASE TRANSFORMATIONS
Shape memory alloys
SHAPE MEMORY EFFECT
SIMULATION
Subgroups
SYMMETRY
TERNARY ALLOY SYSTEMS
TIN COMPOUNDS
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Summary:Recent first-principles calculations have predicted Mn2NiX (X = Al, Ga, In, Sn) alloys to be magnetic shape memory alloys. Moreover, experiments on Mn2NiGa and Mn2NiSn suggest that the alloys deviate from the perfect inverse Heusler arrangement and that there is chemical disorder at the sublattices with tetrahedral symmetry. In this work, we investigate the effects of such chemical disorder on phase stabilities and magnetic properties using first-principles electronic structure methods. We find that except Mn2NiAl, all other alloys show signatures of martensitic transformations in presence of anti-site disorder at the sublattices with tetrahedral symmetry. This improves the possibilities of realizing martensitic transformations at relatively low fields and the possibilities of obtaining significantly large inverse magneto-caloric effects, in comparison to perfect inverse Heusler arrangement of atoms. We analyze the origin of such improvements in functional properties by investigating electronic structures and magnetic exchange interactions.
ISSN:0021-8979
1089-7550
1089-7550
DOI:10.1063/1.4896906