Investigation of structural and magnetic properties of Fe-Rh-(Z) (Z = Co, Pt) alloys by first principles method

Oksana Pavlukhina; Vladimir Sokolovskiy; Mikhail Zagrebin; Vasily Buchelnikov

doi:10.1051/epjconf/201818505005

Proceedings

Open Access

EPJ Web of Conferences 185, 05005 (2018)
https://doi.org/10.1051/epjconf/201818505005

Investigation of structural and magnetic properties of Fe-Rh-(Z) (Z = Co, Pt) alloys by first principles method

Oksana Pavlukhina¹^*, Vladimir Sokolovskiy¹^,2, Mikhail Zagrebin¹ and Vasily Buchelnikov¹

¹ Chelyabinsk State University, Condensed Matter Physics Department, 454001 Chelyabinsk, Russia
² National University of Science and Technology “MIS&S”, 119049 Moscow, Russia

^* Corresponding author: pavluhinaoo@mail.ru

Published online: 4 July 2018

Abstract

In this work, we present theoretical investigations of the structural and magnetic properties Fe (Rh, Co) and Fe (Rh, Pt) alloys using the density functional theory. The energy calculations were performed for the 16-atom supercell (Fe₈Rh_8-xZ_x) with different initial spin configurations. It is shown that a small variation of Pt or Co content leads to change the type of magnetic ordering. It is shown that the ferromagnetic configuration of Fe₈Rh_8-xCo_x (x=2, 3) is more energetically favorable as compared with other configurations in austenite. The antiferromagnetic configuration is more energetically favorable for Fe₈Rh₇Co₁ alloy. For the Fe₈Rh_8-xPt_x system, the checkerboard-like antiferromagnetic configuration was found to be more energetically favorable. Besides, the addition of Pt into Fe-Rh system slightly changes the optimized lattice parameter and stimulates the martensitic phase transformation.

© The Authors, published by EDP Sciences, 2018

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