Work

Prediction and stability of Y₂AB (A = Ga, In) MAX phase borides via DFT study

Year: 2026

Type: article

Abstract: Within a decade, MAX phase borides have drawn interest in research owing to their improved thermal and mechanical properties. In this work, we have reported a thorough study of stability and structural, electronic, mechanical and optical properties of $\:{\text{M}}_{2}\text{A}\text{X}\:[\text{M}=\text{Y};\text{A}=\text{G}\text{a},\:\text{I}\text{n};\text{X}=\text{B}]$ phase boride. The density functional theory (DFT) is used to investigate and analyze the properties of these compounds. Chemical stability is predicted by calculating the formation energy, while mechanical stability is confirmed through the stiffness constant $\:{C}_{ij}$. Electronic band structure validates the material's metallic nature and anisotropic behavior, and density of states (DOS) indicate covalent chemical bonding of the compound. To understand the mechanical behavior of this compound elastic moduli, bulk modulus, shear modulus, and Vickers hardness have been investigated. According to the Poisson’s ratio, and Pugh’s ratio our compounds $\:{\text{Y}}_{2}\text{A}\text{B}\:(\text{A}=\text{G}\text{a},\:\text{I}\text{n})\:$ is predicted as a ductile material. In addition, optical properties such as reflectivity $\:\left(R\right)$, refractive index $\:\left(n\right)$, absorption coefficient $\:\left(\alpha\:\right)$, extinction coefficient $\:\left(k\right)$, photoconductivity $\:\left(\sigma\:\right)$, and loss function $\:\left(LF\right)$ have been studied for possible applications of the compounds to optical systems.

Source: Discover Materials

DOI: 10.1007/s43939-025-00459-5