First-principles study of structural, elastic, electronic, magnetic and thermoproperties of Ni2ZrX (X = Sn, Sb) Heusler alloys under pressure AITranslate

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DOI：https://doi.org/10.1016/j.commatsci.2013.08.059

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Highlights • Elastic, electronic, magnetic and thermodynamic properties of Ni2ZrX (X = Sn, Sb) are investigated. • The first-principle calculations and quasi-harmonic Debye model are used in this paper. • Optimized lattice constants, Bulk and Shear moduli, ductility and Poisson’s ratio are obtained. • The effect of T and P on Cv is opposite and the effect of T and P on α is small. • Ni2ZrX alloy has little magnetism due to different atomic position in the generalized Heusler alloy. The elastic stabilities, electronic, magnetic and thermodynamic properties of Ni2ZrX (X = Sn and Sb) alloy under pressure are extensively investigated by using the first-principle calculations and quasi-harmonic Debye model. Through a series of researches, for instance Gibbs free energy as a function of pressure, P–V equation of states and elastic stabilities, the optimized lattice constants, Bulk, Shear and Young’s moduli, Anisotropy, ductility, Density of State (DOS) and Poisson’s ratio of Ni2ZrX alloy are obtained. The effects of temperature (T) and pressure (P) on heat capacity are opposite, and the effect of T is larger than P, which are consistent with a compression rate of volume. The results of thermal expansion coefficient (α) show the effect of T and P on α is small. The magnetic studies indicate that Ni2ZrX has little magnetism due to different atomic position in the generalized Heusler alloy structure. The DOS of Sn p and Sb p electrons form double-peak. Graphical abstract The figure presents: (a) the total DOS of Ni2ZrSn and Ni2ZrSb and the partial DOS of (b) 5s and 4d component of Zr atoms (c) 3d component of Ni atoms (d) 5s and 5p component of Sn and Sb atoms, respectively. Download : Download full-size image