Phases Stability of Ni-Mn-Ga Alloys Studied by Ab Initio Calculations

Abstract:

The phase stabilities and magnetic properties in Ni-Mn-Ga alloys are systematically investigated by means of the first-principles calculations within the framework of density functional theory using the vienna ab initio simulation package. The calculated formation energies show that the tetragonal NM martensite is the most stable phase compared with the cubic austenite and the modulated monoclinic martensite for stoichiometric Ni₂MnGa. The atomic magnetic moment keeps constant in austenite and NM martensite, whereas those of Ni and Mn in the modulated martensite oscillate according to the atomic position. Furthermore, The formation energies of the various compositions have been systematically calculated.

• Periodical: Materials Science Forum (Volumes 783-786)
• Pages: 1646-1651
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.783-786.1646
• Online since: May 2014
• Authors: N. Xu, J.M. Raulot, Z.B. Li, Y.D. Zhang, J. Bai, W. Peng, X. Zhao, Liang Zuo, Claude Esling*
• Keywords: Density Functional Theory (DFT), Ferromagnetic Shape Memory Alloys (FSMAs), Modulated Phases

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