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First-principles study of static displacements in Fe-Pd magnetic shape-memory alloys

Published online by Cambridge University Press:  31 January 2011

Markus E. Gruner
Markus E. Gruner*
Affiliation:
Markus.Gruner@uni-due.de, University of Duisburg-Essen, Faculty of Physics and Center for Nanointegration, CeNIDE, Duisburg, Germany
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Abstract

This contribution reports static ionic displacements in ferromagnetic disordered Fe70Pd30 alloys obtained by relaxation of the ionic positions of a 108-atom supercell within the framework of density functional theory. Comparison with a simple statistical model based on Lennard-Jones pair interactions reveals that these displacements are significantly larger than can be explained by the different sizes of the elemental constituents. The discrepancies are presumably related to collective displacements of the Fe atoms. Corresponding distortions are experimentally observed for ordered Fe3Pt and predicted by first-principles calculations for all ordered Fe-rich L12 alloys with Ni group elements and originate from details of the electronic structure at the Fermi level.

Keywords

FePdelectronic structure
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1200: Symposium G – Magnetic Shape Memory Alloys , 2009 , 1200-G04-04
Copyright
Copyright © Materials Research Society 2010

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