摘要
Based on the elasticity theory and considering the lattice modification for dislocation core, the primary atomic coordinates of edge dislocation core in iron are given. On the basis of the primary atomic configuration and the self-consistent calculation performed by using the molecular dynamics, the relaxed atomic structure of the dislocation core is set up. From the modified atomic coordinates and by use of the recursion method, the electronic structure of the system is calculated and it is found that the edge dislocation results in the splitting of degenerate states, and the movement of Fermi level. Meanwhile, the change of Fermi level caused by deformation in crystal is also calculated. Based on the expression given by us, the charge redistribution of the dislocation core is obtained and the trapping effect of the dislocation core on impurity predicted.
Based on the elasticity theory and considering the lattice modification for dislocation core, the primary atomic coordinates of edge dislocation core in iron are given. On the basis of the primary atomic configuration and the self-consistent calculation performed by using the molecular dynamics, the relaxed atomic structure of the dislocation core is set up. From the modified atomic coordinates and by use of the recursion method, the electronic structure of the system is calculated and it is found that the edge dislocation results in the splitting of degenerate states, and the movement of Fermi level. Meanwhile, the change of Fermi level caused by deformation in crystal is also calculated. Based on the expression given by us, the charge redistribution of the dislocation core is obtained and the trapping effect of the dislocation core on impurity predicted.
基金
Project supported by the National Natural Science Foundation of China and the International Centre for the Materials Physics of Chinese Academy of Sciences.
