Abstract
Our activities in predicting diffusion coefficients in fcc, bcc, and hcp solid solutions using first-principles calculations and in liquid usingabinitiomolecular dynamics are reviewed. These include self-diffusion coefficients [1-4], tracer diffusion coefficients in dilute solutions [5-7], calculation of migration entropy [8], tracer diffusion coefficients in metallic and oxide liquid [9, 10], and effects of vacancy on diffusion of oxygen [11, 12]. The effects of exchange correlation functionals are examined in some cases along with charge transfer between solute and solvent elements. The dominant contribution of diffusion on the effects of Re addition on the creep properties of Ni-base superalloys is discussed [13].
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have