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Enhanced Physical Metallurgy of AlCrNi Medium Entropy Alloy Under Pressure

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Abstract

In recent years, medium-entropy alloys (MEAs) have received significant focus for their innovative microstructure and design concept; they exhibit numerous excellent characteristics, making them ideal for several structural and functional applications. It is essential in materials science and engineering to explore how pressure affects the mechanical features of MEAs. We use ab initio simulations with Vienna ab initio Simulation Packages (VASP) and Molecular Dynamics (MD) with Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) to investigate the dislocation, elastic, and mechanical properties of cubic AlCrNi MEA. Dislocation-related properties include mean square atomic displacement (MSAD), critical resolved shear stress (CRSS), lattice distortion, and yield strength. Initially, numerous physical properties of AlCrNi MEA are determined, including the material’s elastic stiffness, elastic moduli, ductility–brittleness, machinability index, Vickers hardness, Kleinman, as well as various anisotropy parameters. Then we investigate how pressure affects these physical properties. The importance of investigating the effect of pressure on the physical characteristics of AlCrNi MEA is highlighted by our simulation results, particularly for high-pressure applications.

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The data sets generated and/or analyzed in this study are available from the corresponding author upon reasonable request.

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Acknowledgements

Mithun Khan would like to express gratitude to Md. Nadim Mahamud Nobin and Zahid Hasan for engaging discussions on the mechanical properties of medium-entropy alloys. Additionally, he extends appreciation to the Computational Materials Research Laboratory for providing access to their lab and computers for simulation work.

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  1. Department of Physics, Pabna University of Science and Technology, Pabna, 6600, Bangladesh

    Mithun Khan & Md. Lokman Ali

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  1. Mithun Khan
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MK: Investigation, methodology, validation, formal analysis, writing-review-editing. Md. LA: Conceptualization, supervision, validation, formal analysis, writing-review-editing.

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Correspondence to Md. Lokman Ali.

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Khan, M., Ali, M.L. Enhanced Physical Metallurgy of AlCrNi Medium Entropy Alloy Under Pressure. JOM 76, 3099–3110 (2024). https://doi.org/10.1007/s11837-024-06514-5

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