First Principles Study of the Structural and Magnetic Properties of Cr-Doped Ni_1.75Co_0.25Mn_1.5In_0.5 Heusler Alloys

Abstract:

In this work, the structural and magnetic properties of Cr – doped Ni_1.75Co_0.25Mn_1.5In_0.5 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 %, and 18.75% 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.

• Periodical: Materials Science Forum (Volume 845)
• Pages: 138-141
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.845.138
• Online since: March 2016
• Authors: Oksana Pavlukhina, Vasiliy D. Buchelnikov, Vladimir V. Sokolovskiy
• Keywords: Ab Initio Study, Heusler Alloys, Supercell Approach

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