ITU Journal of Metallurgy and Materials Engineering

3062-0406

İstanbul Teknik Üniversitesi

Materials Engineering (Other)

Malzeme Mühendisliği (Diğer)

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

https://orcid.org/0000-0002-4557-5997

Atalay

Ahmet Sefa

İSTANBUL TEKNİK ÜNİVERSİTESİ

https://orcid.org/0000-0002-2472-4535

Derin

Bora

İSTANBUL TEKNİK ÜNİVERSİTESİ

07 26 2024

1 1 1 6 02 28 2024 07 23 2024

2024

İTÜ Metalurji ve Malzeme Mühendisliği Dergisi

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.

AlCr2B2 first-principles calculations mechanical properties

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