Effects of Co Addition on Crystal Structure, Thermal Stability and Magnetic Properties of Ni-Mn-Ga Ferromagnetic Shape Memory Alloys from First-Principles Calculations

Abstract:

The effect of Co addition on the properties of Ni_8-xMn₄Ga₄Co_x (x=0, 0.5, 1, 1.5 and 2) ferromagnetic shape memory alloys are systematically investigated by means of the first–principles calculations within the framework of density functional theory (DFT) using the Vienna ab initio software package (VASP). The formation energy results indicate that the added Co preferentially occupies the Ni sites in Ni₂MnGa alloy. With the increase of the Co content, the optimized lattice parameters of the parent phase decreases regularly, whereas the lattice parameter a of the martensite increases and c decreases, thus leading to a decrease of the c/a ratio. The effects of Co addition on phase stability of the paramagnetic and ferromagnetic austenite are displayed. The difference in the magnetic properties in the investigated series can be explained from the electronic density of states analysis. The aim of this paper is to provide theoretical guidance for the development of new promising ferromagnetic shape memory alloys with optimized properties.

• Periodical: Materials Science Forum (Volumes 706-709)
• Pages: 1990-1995
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.706-709.1990
• Online since: January 2012
• Authors: Jing Bai, Jean Marc Raulot, Yu Dong Zhang, Claude Esling, Xiang Zhao, Liang Zuo
• Keywords: Co Addition, Curie Temperature (T_c), Density of States (DOS), DFT Calculations, Ferromagnetic Shape Memory Alloys (FSMAs), Site Occupation

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