Local-density studies of the structure and electronic properties of B and S in an Fe grain boundary

The structure and electronic properties of B and S impurities in an Fe {Σ}3[11{}0](111) grain boundary are studied using the DMol molecular cluster method. A large cluster containing 91 atoms is used to simulate the local environment of the boundary. Optimized atomic geometries are obtained by atomic force calculations. The results show that impurities induce large relaxations in the grain boundary, and that the electronic structure of the hybridized B/Fe system is very different from that of the nonhybridized S/Fe system.