title: The effect of point defects on diffusion pathway within α-Fe.
abstract: The diffusion mechanism of point defects within α-Fe with a single vacancy is investigated using the density functional theory. Calculation reveals that H has a slight effect towards Fe diffusion to a vacancy. He has a strong binding with a vacancy; therefore, Fe diffusion is unlikely to happen. The diffusion of C and N from a vacancy has a high barrier. However, Fe diffusion to a vacancy decreases if the C and N diffuse from a vacancy. Thus, the effect of interstitial atoms within α-Fe with a single vacancy towards diffusion and a possible diffusion pathway is discussed.
authors.affiliation: Graduate School of Engineering, Hokkaido University, N-13, W-8, Sapporo 060-8278, Japan.
authors.forename: Seiji
authors.initials: S
authors.lastname: Sakuraya
authors.forename: Keisuke
authors.initials: K
authors.lastname: Takahashi
authors.forename: Naoyuki
authors.initials: N
authors.lastname: Hashimoto
authors.forename: Somei
authors.initials: S
authors.lastname: Ohnuki