Anisotropic Elastic and Thermal Properties of M2InX (M = Ti, Zr and X = C, N) Phases: A First-Principles Calculation

First-principles calculations were used to estimate the anisotropic elastic and thermal properties of Ti2lnX (X = C, N) Zr2lnX M2AX phases. The crystals’ computed using Voigt-Reuss-Hill approximation. Firstly, material’s anisotropy was explored, its mechanical stability assessed. According findings, Ti2lnC, Ti2lnN, Zr2lnC, Zr2lnN are all brittle materials. Secondly, elasticity phase anisotropic, systems different; order is Ti2lnN > Zr2lnC. Finally, constants moduli determine Debye temperature sound velocity. Ti2lnC has maximum velocity, had lowest At same time, highest conductivity.