Theoretical study on hydrogen solubility and diffusivity in the γ-TiAl L10 structure

The present work is a discussion on hydrogen solubility and diffusivity in the TiAl-L10 system using first-principles calculations. First, ground-state properties of the TiAl-L10 system are presented and discussed using elastic, phonon and thermal properties. They are compared with literature results. After having analyzed the geometry of L10 using the space-group theory, ten potential interstitial sites for hydrogen insertion were identified...