Ab-initio Study of the Structural, Mechanical and Dynamical Properties of Half-Heusler ZrCoY (Y=Sb, Bi) in GW Approximation

Lynet Allan; Winfred M. Mulwa; R.E Mapasha; Julius M. Mwabora; Robinson J. Musembi

Lynet Allan
Winfred M. Mulwa
R.E Mapasha
Julius M. Mwabora
Robinson J. Musembi

Keywords: First Principles, GW Approximation, Mechanical, Electronic, and Lattice Dynamical Properties, Half-Heusler Alloys, ZrCoY (Y=Sb, Bi)

Abstract

In this article, we present an ab-initio study of the structural, mechanical, and dynamical stability of ZrCoY (Y=Sb, Bi) using the pseudopotential method within the GW approximation and generalized gradient approximation (GGA). This study employs Density Functional Theory (DFT) to comprehensively investigate the structural, mechanical, electronic, and lattice dynamical properties of cubic Half-Heusler Alloys ZrCoY (Y = Sb, Bi). The structural parameters, namely the equilibrium lattice constant, elastic constant, and its derivative, are consistent with reported experimental and theoretical studies where available. Mechanical properties such as the anisotropy factor A, shear modulus G, bulk modulus B, Young's modulus E, and Poisson's ratio n are calculated using the Voigt-Reuss-Hill average approach based on elastic constants. The Debye temperature, as well as longitudinal and transversal velocities, are predicted from elastic constants at GGA-PBE and GW levels of theory. The study of elastic constants showed that the compounds are mechanically stable, and the phonon dispersion study showed that the materials are dynamically stable. The ductility and anisotropic nature of the compounds were also confirmed by the elastic constants and mechanical properties. This study contributes valuable insights into the potential applications and performance characteristics of ZrCoY (Y=Sb, Bi) Half-Heusler alloys in the field of materials science.

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