  The structural, electronic, mechanic, vibrational and thermodynamic
properties of Ti2SiB which is a hypothetical MAX phase compound, have been
investigated using density functional theory calculations. The structural
optimization of Ti2SiB has been performed and the results have been compared
with Ti2SiC, Ti2SiN, and Ti2AlB that are studied in the literature. Then the
band structure and corresponding partial density of states are computed. In
addition, charge density and Bader charge analysis have been performed. The
elastic constants have been obtained, then the secondary results such as bulk
modulus, shear modulus, Youngs modulus, Poissons ratio, and Vickers Hardness of
polycrystalline aggregates have been derived, and the relevant mechanical
properties have been discussed. Moreover, the elastic anisotropy has been
visualized in detail by plotting the directional dependence of compressibility,
Poisson ratio, Youngs and Shear moduli. Furthermore, the phonon dispersion
curves as well as corresponding phonon PDOS, and thermodynamical properties
such as free energy, entropy and heat capacity have been computed and the
obtained results have been discussed in detail. This study provides the first
considerations of Ti2SiB that could have a potential application in nuclear
industry.
