ELECTRONIC-STRUCTURE OF EDGE DISLOCATION IN IRON

Based on the elasticity theory and considering the lattice modificatio n for dislocation core, the primary atomic coordinates of edge disloca tion core in iron are given. On the basis of the primary atomic config uration and the self-consistent calculation performed by using the mol ecular dynamics, the relaxed atomic structure of the dislocation core is sec up. From the modified atomic coordinates and by use of the recu rsion method, the electronic structure of the system is calculated and it is found that the edge dislocation results in the splitting of deg enerate states, and the movement of Fermi level. Meanwhile, the change of Fermi level caused by deformation in crystal is also calculated, B ased on the expression given by us, the charge redistribution of the d islocation core is obtained and the trapping effect of the dislocation core on impurity predicted.