Phase stability and mechanical response of tantalum nitrides to electronic excitation effect

Based on an analysis ofelectronic structures and phonon spectra calculationsas a function of electronic temperature T e using the density functional theory, we investigated the phase stability and mechanical responseto electronic excitation effect on variousphases of tantalum nitrides TaN x with fully or partially occupied nitrogen sublattices. The results suggest that the cubic phase exhibits lattice instability at room temperature, while the hexagonal phases are dynamically stable. The phase stability increases in the sequence TaN ( δ -type), TaN 0.43 , TaN 0.5 , TaN (AsNi type), TaN 0.83 , TaN ( θ -type), and TaN ( ε -type). The nonmetal vacancies exhibit enhanced latticestability with hexagonal phasescompared to the cubicphase. The electronic excitation effect providedextra stability for cubic δ -TaNwith the increase inelectronic temperature, whilethe excitation results in a lower degree of stability for hexagonal phases.The physical origin of electronic excitation effects on both the cubic and hexagonal phase stability of TaN can be attributed to the peculiarities of their electronicdensities of states near the Fermi level and a combination of three different types of bonding characteristics.The counterintuitivebehavior oflattice stabilities appears or disappears as a response to mechanical properties under electronic excitation.