First Principles and Monte Carlo Calculations of Structural and Magnetic Properties of FexNi2-xMn1+yAl1-y Heusler Alloys

Mikhail Zagrebin; Vladimir Sokolovskiy; Marina Klyuchnikova; Vasiliy Buchelnikov

doi:10.1051/matecconf/20153305002

All issues

Volume 33 (2015)

MATEC Web of Conferences, 33 (2015) 05002

Abstract

Open Access

Issue		MATEC Web of Conferences Volume 33, 2015 ESOMAT 2015 – 10^th European Symposium on Martensitic Transformations


Article Number		05002
Number of page(s)		6
Section		Magnetic alloys
DOI		https://doi.org/10.1051/matecconf/20153305002
Published online		07 December 2015

MATEC Web of Conferences 33, 05002 (2015)

First Principles and Monte Carlo Calculations of Structural and Magnetic Properties of Fe_xNi_2-xMn_1+yAl_1-y Heusler Alloys

Mikhail Zagrebin¹^,2^a, Vladimir Sokolovskiy¹^,3, Marina Klyuchnikova¹ and Vasiliy Buchelnikov¹

¹ Chelyabinsk State University, Condensed Matter Physics Department, 454001 Chelyabinsk, Russia
² National Research South Ural State University, Mathematical Physics Equations Department 454080 Chelyabinsk, Russia
³ National University of Science and Technology “MIS&S”, Moscow, 119049 Russia

^a Corresponding author: miczag@mail.ru

Abstract

The composition dependences of crystal lattice parameters, bulk moduli, magnetic moments, magnetic exchange parameters, and Curie temperatures in Fe_xNi_2-xMn_1+yAl_1-y (0.2 ≤ x ≤ 1.8; 0.0 ≤ y ≤ 0.6) Heusler alloys are investigated with the help of first principles and Monte Carlo calculations. It is shown that equilibrium lattice parameters and MnY-MnZ magnetic exchange interactions increase with increasing Fe content (x). A crossover from ferromagnetic to antiferromagnetic interaction between nearest neighbors MnY and MnZ atoms was observed in compositions with x ≥ 1.4 and 0.2 ≤ y ≤ 0.6. Such magnetic competitive behavior points to a complex magnetic structure in Fe_xNi_2-xMn_1+yAl_1-y. Calculated values of lattice parameters, magnetic moments, and Curie temperatures are in a good agreement with other theoretical results and available experimental data.

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