The electronic structure and doping effect of edge dislocation in iorn

The DMol molecular-cluster method, based on local density functional approximation, is employed to study the electronic structure and doping effect (carbon, nitrogen, phosphorus) of bccFe[100](010) edge dislocation. The energetic parameters (binding energy, total energy, energy onsite and impurity formation energy), charge-density difference of nitrogen in iron edge dislocation are presented. The results verify there exits a charge correlation region showing the interaction between the impurity and neighbor matrix atoms located in the region of dislocation core. The calculation of energy demonstrates the trapping effect of dislocation core for light impurity, such as carbon, nitrogen and phosphorus, which implies the nature of quantum mechanics of Cottrell atmosphere.