the FCC phase is the most brittle with the biggest shear and Young’s moduli among the calculated structures. Moreover, it is found that the H location plays an important role in phase transitions, i.e., the Ti–H phases with H at octahedral (O) and tetrahedral (T) sites would follow the Zener’s and Burgers’ mechanisms of the BCC–HCP phase transition, respectively, and the H at O and T sites could make the BCC → FCC transition along the Bain path easier and harder, respectively. The calculated results are compared with available experimental results in the literature and the agreements between them are fairly good.