First-principle investigations on the structural dynamics of Ti2GaN

•Our calculated lattice parameter of Ti2GaN shows that c axis is always stiffer than a axis.•The elastic constants investigations demonstrated that the Ti2GaN is meta-stable between 350 and 600GPa.•We observed an abnormal c-axis expansion behavior within 350–600 GPa resulting from the expansion of the Ti–Ti bond length and the increase of the Ti–Ti bond populations.•Study on the density of states we found that the Ti s and p electrons shift towards higher energies with pressure. We report a first-principle study on the elastic and electronic properties of the nanolaminate Ti2GaN. Our calculated lattice parameter shows that c axis is always stiffer than a axis. The elastic constants investigations demonstrated that Ti2GaN is stable over a wide pressure range of 0–1000GPa with the only exception of 350–600GPa owing to the elastic softening. The softening behaviors of the Young’s and shear moduli are also found in the same pressure range of 350–600GPa, indicating a structural metastability. Investigation on the axial compressibility we observed an abnormal c-axis expansion behavior within a pressure range of 350–600GPa, resulting from the expansion of the Ti–Ti bond length and the increase of the Ti–Ti bond population. Study on the density of states (DOSs) we found that the Ti s and Ti p electrons shift towards higher energies with pressure.