A Modified Model to Predict Self-Diffusion Coefficients in Metastable fcc, bcc and hcp Structures

A modified model was proposed to predict the self-diffusion coefficient (D) in the fcc, bcc and hcp structures with the inputs of the lattice parameter and melting point, which are determinable from first-principle calculations and calculation of phase diagram (CALPHAD) method, respectively. The anisotropy of diffusion coefficient in the hcp structure and the distinction of valence in different structures are considered in the present work. As examples, self-diffusion coefficients of Al, Nb, Zn, Au, Ag, Cr, Mo, Ru, Tc and Sn with the fcc, bcc and hcp structures were calculated, and the influencing factors to diffusion coefficient were also discussed.