TY - JOUR AU - Saleem Yousuf AU - Dinesh C. Gupta PY - 2018/04/27 Y2 - 2024/03/29 TI - Chemical stability and thermodynamics of new Zr₂-based heusler alloys JF - Materials Engineering Research JA - MER VL - 1 IS - 1 SE - Research Article DO - 10.25082/MER.2018.01.001 UR - https://www.syncsci.com/journal/MER/article/view/97 AB - 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. ER -