The electronic structures of body-centred cubic Fe [100](001) edge dislocation core system and the corresponding Nb (V) doped system were investigated by using the first-principles discrete variational method within the framework of density functional theory. The Nb (V) doped dislocation core system was found to be more stable than the clean dislocation core system. Nb (V) could stay steadily at the dislocation core system by way of substitution, and give rise to the strong interactions and the charge transfers with the neighbouring Fe atoms. Particularly, the Fe–Fe bonds across the slip plane were enhanced in the Nb (V) doped dislocation core system, which were expected to affect the slipping characteristics of the edge dislocation.

The Effect of Nb and V on the Electronic Structure of Edge Dislocation Core in Fe. H.L.Dang, C.Y.Wang: Computational Materials Science, 2007, 39[3], 557-62