Boron diffusion in bcc-Fe studied by first-principles calculations
Li Xianglong1, Wu Ping1, †, 
, Yang Ruijie1, Yan Dan1, Chen Sen1, Zhang Shiping1, Chen Ning2
, Yang Ruijie1, Yan Dan1, Chen Sen1, Zhang Shiping1, Chen Ning2 The configurations used in this work. (a) Boron atom at the substitutional site (S), the tetrahedral interstitial site (T), and the octahedral interstitial site (O). (b) The configurations of a boron atom and a monovacancy. Around the monovacancy (V), the first four (1, 2, 3, and 4) nearest S, O, T sites of the boron atom are shown. (c) The configurations of a divacancy and an adjacent boron atom near the divacancy. The first five nearest neighboring divacancies (1N, 2N, 3N, 4N, 5N) with boron atoms at their first three nearest substitutional sites (1, 2, and 3) are shown.
