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Chemical stability and thermodynamics of new Zr₂-based heusler alloys

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Calculated thermodynamic properties of Zr2NiAl
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Submitted   Mar 26, 2018
Published   Apr 27, 2018
Issue    Vol 1 No 1 (2019)
DOI   10.25082/MER.2018.01.001

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Saleem Yousuf corresponding author
Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University, Gwalior 474011, India
Dinesh C. Gupta
Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University, Gwalior 474011, India

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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This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.

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