First principles study of the structural properties of Ni1.75Co0.25Mn1.5-xCrxIn0.5 Heusler alloy

Oksana Pavlukhina; Vasily Buchelnikov; Vladimir Sokolovskiy

doi:10.1051/matecconf/20153302002

All issues

Volume 33 (2015)

MATEC Web of Conferences, 33 (2015) 02002

Abstract

Open Access

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


Article Number		02002
Number of page(s)		4
Section		Mathematics, Fundamentals and Modelling
DOI		https://doi.org/10.1051/matecconf/20153302002
Published online		07 December 2015

MATEC Web of Conferences 33, 02002 (2015)

First principles study of the structural properties of Ni_1.75Co_0.25Mn_1.5-xCrxIn_0.5 Heusler alloy

Oksana Pavlukhina^a, Vasily Buchelnikov and Vladimir Sokolovskiy

Condensed Matter Physics Department, Chelyabinsk State University, 454001 Chelyabinsk, Russia

^a Corresponding author: pavluhinaoo@mail.ru

Abstract

In this work, the structural and magnetic properties of Cr – doped Ni_1.75Co_0.25MnCr₀.5In0.5 Heusler alloys are investigated by using the density functional theory calculations. The chemical disorder is treated by the 16-atom supercell approach. Three compositions with substitution of 6.25%, 12.5 %, 18.75%, and 25% Cr for Mn are taken into consideration. The formation energy, magnetic moments and lattice parameters depending on the Cr content are found. It is shown that compositions with 6.25% and 12.5% of Cr are energetically stable in austenite.

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