An ab initio study of the structural, electronic, and thermodynamic properties of Ti6Si2B and Ti6Ge2B with Fe2P -type structure

The crystal and electronic structures, and the thermodynamic properties of Ti6Si2B and Ti6Ge2B ternary compounds with Fe2P-type structure have been investigated by means of first-principles calculations. The calculated structural parameters are found to be in very good agreement with experimental data. The enthalpies of formation at T=0K of Ti6Si2B and Ti6Ge2B are −62.5 and −59.9 kJ/mol of atoms, respectively. The total electronic densities of states have been computed.

► The stability of the ternary compounds Ti6Si2B and Ti6Ge2B with Fe2P-type structure is confirmed.
► The environment of each atom and the density of states in C22-Ti6Si2B are studied.
► The enthalpies of formation of C22-Ti6Si2B and C22-Ti6Ge2B are predicted.