Abstract
The thermodynamic, dynamic, and mechanical stabilies of newly proposed 211 MAX phase borides, M2CuB (M = Zr, Mo, and W), was investigated. This exploration involved calculating formation energies, examining phonon dispersion curves, and analyzing elastic constants using first principle calculations. Electronic band structures and density of states were determined, revealing the metallic nature of these compounds. The study delved into Young's modulus and linear compressibility (β) values, visually represented in 2D and 3D formats, indicating anisotropy within the (x - z) plane for all investigated MAX phases. Moreover, all compounds exhibited ductility according to Vickers hardness calculations. Employing Slack's model, lattice thermal conductivity was predicted, suggesting these MAX phases as promising candidates for thermal barrier coating applications. Various thermal parameters, including Debye temperature, melting temperature, and minimum thermal conductivity, were employed to assess the thermal properties of these materials. Additionally, the study explored the optical properties, leading to discussions on potential applications for the studied MAX phases.
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