Open Access Peer-reviewed Research Article

Main Article Content

Saleem Yousuf corresponding author
Dinesh C. Gupta

Abstract

We present the spin polarized calculations on the new Zr2NiX (X = Al, Ga) alloys. Band structure analysis present them as half-metallic compounds with integral spin magnetic moment of 3 mB following the general Slater-Pauling rule.  Thermal effects on some macroscopic properties using quasi-harmonic Debye model which considers the phononic effects, the effects of pressure and temperature are taken into account. The variations of the thermal expansion coefficient, Debye temperature, Gruneisen parameter γ and heat capacity for the compounds have been investigated for the first time. These thermodynamic properties may prove as a reference for their synthesis.

Keywords
Density functional theory; Transition-metal compounds; Thermodynamics.

Article Details

How to Cite
Yousuf, S., & C. Gupta, D. (2018). Chemical stability and thermodynamics of new Zr₂-based heusler alloys. Materials Engineering Research, 1(1), 1-6. https://doi.org/10.25082/MER.2018.01.001

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