A First Principles Calculation on the Structural and Electronic Properties of Binary and Ternary Transition Metal Carbides

Volume 20 No 6 (2022)

Malsawmtluanga, Lalrintluanga Sailo, Zaithanzauva Pachuau, H. Lalchhanhima, C. Lalramliana

DOI: 10.48047/NQ.2022.20.6.NQ23030

Abstract

In this article, we examine the structural, electronic, and elastic characteristics of transition metal carbides ZnC and NbC as well as their ternary alloy ZnxNb1−xC (x =0, 0.25, 0.50 and 0.75, 1). Our analysis utilized a Generalized Gradient Approximation along with the modified Becke-Johnson potential (mBJ) using the Full Potential Linearized Augmented Plane Wave (FP-LAPW) approach. We calculated lattice parameters, bulk modulus, pressure derivative, and elastic constants. Additionally, we derived Young’s modulus, shear modulus Poisson’s ratio anisotropy factor from our obtained elastic constants. Furthermore, discussion is presented on total and partial densities of states as well as charge densities.

Keywords

First Principles calculations, Structural properties, Electronic properties, Ternary Alloy, Transition carbides.

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