First-principles study of temperature-dependent diffusion coefficients for helium in α-Ti

Abstract

The temperature-dependent diffusion coefficients of interstitial helium atom in α-Ti are predicted using the transition state theory. The microscopic parameters in the pre-factor and activation energy of the impurity diffusion coefficients are obtained from first-principles total energy and phonon calculations including the full coupling between the vibrational modes of the diffusing atom and the host lattice. The climbing image nudged elastic band method is used to search for the minimum energy pathways and associated saddle point structures. It is demonstrated that the diffusion coefficients within the xy plane (Dxy) is always higher than that along the z axis (Dz), showing remarkable anisotropy. Also, it is found that the formation of helium dimer centered at the octahedral site reduces the total energy and confines the diffusion of helium atoms.