The elastic anisotropy, thermodynamic and tensile properties of Ti₂AX (A = Al and Ga, X = C and N) MAX phases: first-principles calculations

Although Ti₂AX has excellent mechanical properties of both metals and ceramics, there are few papers exploring the correlation between mechanics and thermodynamics simultaneously. In this paper, the structure properties, elastic anisotropies, thermodynamic and tensile properties of Ti₂AX (A = Al and Ga, X = C and N) MAX phases are studied by first-principles calculations. The results show that these MAX phases have thermodynamical, dynamical, and mechanical stabilities. The calculated anisotropy indexes indicate that the MAX phases are anisotropic in elastic modulus. Ti-X chemical bonds possess covalent-ionic mixed nature. Moreover, the sound velocities and thermal conductivities of these Ti₂AX MAX phases are also anisotropic. According to the tensile calculation, the tensile strength along the [110] direction is greater than that along the [001] direction, and fracture failure will occur in the [110] direction.