The atomic structure of the S = 5 [100] grain boundary in the a-phase was obtained on the basis of the coincidence-site lattice model, and molecular dynamics relaxation. By using the tight-binding recursion method, the electronic structure and B-doping effect upon this grain boundary was investigated. The calculated results indicated that B enhanced the atomic interaction between host atoms at the grain boundary, as well as between B and host atoms. A calculation of the energy of impurity segregation to the grain boundary showed that B had a tendency to segregate to the grain boundary and to improve its cohesion.

Electronic Structure of S5 [100] Grain Boundary and Doping Effect in Iron. Q.Song, C.Wang: Materials Science Forum, 1999, 294-296, 719-22