Publication Type

Journal Article

Publication Date (Issue Year)

2023

Journal Name

European Journal of Science, Innovation and Technology

Abstract

In this article, we present an abinitiostudy of the structural, mechanical, and dynamical stability of ZrCoY (Y=Sb, Bi) u sing 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 proper ties 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.

Keywords

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

Grantee Name(s)

Lynet Allan

Project Title

Self-cleaning solar module for enhanced electrical output

Type of Grant

Research Award

Thematic Area

Energy including Renewables

Funding Statement

The authors would like to acknowledge the support received from the Partnership for Skills in Applied Sciences, Engineering and Technology (PASET) through the Regional Scholarship and Innovation Fund (RSIF). The authors would also like to express their gratitude to the Centre of High -Performance Computing (CHPC) in Rosebank, Cape Town, Republic of South Africa, for providing access to the HPC cluster facility used in this research.

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