Effect of hydrogen-doping on bonding properties of Ti3SiC2

Abstract

Using the first principles method based on the density functional theory, we investigated the effect of hydrogen-doping on bonding properties of Ti3SiC2. The formation energies of hydrogen interstitials in three possible positions were calculated. The results show that hydrogen favors residing near the (001) Si plane. In these positions, hydrogen is hybridized most with 1s states of lattice atoms (Si and C), instead of Ti. The presence of hydrogen does not substantially influence the bonding nature of Ti3SiC2; chemical bonding is characterized by the hybridizations of Ti d–Si p and Ti d–C p states, and yields high strength. This is contrary to hydrogen-doping in transition metals, where the electron of hydrogen fills in the d bands of the metals and, as a consequence, decreases the cohesive strength of the lattice.