First-principles calculations of the elastic anisotropy, thermal conductivity, and optical properties of MAX-phase M2AlC (M = V, Nb, Ta) series carbides

Abstract

Materials from the MAX phase, such as the M2AlC (M = V, Nb, Ta) series carbides, exhibit superior mechanical, electronic, and thermodynamic properties, making them highly promising for research. Density functional theory (DFT) has been employed to study the elastic anisotropy, thermal conductivity, electronic, and optical properties of these carbides. The results indicate that the formation enthalpies of the M2AlC (M = V, Nb, Ta) series are negative and the phonon spectra do not exhibit imaginary frequencies, confirming the thermodynamic and dynamic stability of these carbides. Additionally, the calculated Poisson's ratios and B/G ratios suggest that these materials are brittle and contain covalent and ionic bonds—a conclusion further corroborated by analyses of electronic structures. The elastic anisotropy is illustrated through anisotropy indices, three-dimensional (3D) surface configurations, and two-dimensional (2D) projections, with the sequence of anisotropy being: Nb2AlC > Ta2AlC > V2AlC. Further investigations into the sound velocities, Debye temperature, anisotropy of sound velocity, thermal conductivity, and optical properties of the M2AlC (M = V, Nb, Ta) series provide substantial theoretical support for the research on MAX phase M2AlC (M = V, Nb, Ta) series carbides.