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 (a) The jumping atom was placed at the evenly spaced sites along the jumping path in sequence. Then, the supercell was fully optimized with the coordinates of the jumping atom fixed, and the energy of the supercell was calculated. (b) Finally, the jumping barrier was obtained from the results.
