Computational Investigation of the Effect of Manganese Substitution on the Mechanical Properties of AlCr2B2

Year 2024, Volume: 1 Issue: 1, 1 - 6, 26.07.2024

Ahmet Sefa Atalay Bora Derin

Abstract

AlCr2B2 stands out with its superior mechanical properties compared to other ternary transition metal diboride MAB phases. In this study, the current chromium (Cr) content in AlCr2B2 compound has been reduced by 50%, and manganese (Mn) has been added in place of the reduced chromium. Using density functional theory (DFT)-based first-principles calculations, the effect of the added manganese on the mechanical properties has been investigated. The mechanical stabilities, elastic constants, elastic moduli (bulk modulus, shear modulus, and Young's modulus), Poisson ratios, Pugh ratios, theoretical Vickers hardness, Cauchy pressures, elastic anisotropies, and elastic Debye temperatures of AlCr(2-x)MnxB2 compounds have been studied for x values of 0 and 1. Both AlCr2B2 and AlCrMnB2 compounds have been considered mechanically stable as they satisfy stability criteria. It has been observed that the elastic moduli, hardness, and elastic anisotropy of AlCr2B2 compound are slightly greater than those of the AlCrMnB2 compound. Therefore, the addition of manganese as the fourth alloying element has been found to decrease stiffness and hardness while increasing isotropy.

Keywords

AlCr2B2, first-principles calculations, mechanical properties

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