The data of the article "Pressure-induced novel structure with graphene-like boron-layer in titanium monoboride"

The data related to the article "Pressure-induced novel structure with graphene-like boron-layer in titanium monoboride" was accepted in the journal of Chinese Physics B. It contains an Excel file, which is described below:The calculated phase transition, structural information and mechanical properties for TiB studied in the manuscript, including the following data. The calculated enthalpy-pressure relation with respect to the Cmcm phase (Fig. 1a) and volume-pressure relations (Fig. 1b) for TiB (Fig. 1). Structural parameters of TiB for the Pnma phase at 1 atm, the Cmcm phase at 100 GPa, and the Pmmm phase at 140 GPa (Table 1).

The calculated elastic constants Cij (GPa), bulk modulus B (GPa), shear modulus G (GPa), B/G, Young’s modulus E (GPa), Poisson’s ratio ν and Vickers hardness Hν (GPa) of TiB for the Pnma phase at 1 atm, the Cmcm phase at 100 GPa and the Pmmm phase at 140 GPa (Table 2). Structural parameters of the predicted structures of TiB under ambient pressure (Table S1).