Tight-binding molecular dynamics calculations were made of the interaction (segregation) energies between impurity atoms and extended lattice defects such as grain boundaries and dislocations. Both the extended lattice defects and the impurity atoms were described in terms of large atomic clusters. In order to overcome difficulties in the treatment of a large Hamiltonian matrix, the recursion method was used. With regard to H passivation, self-consistent calculations were made of the electronic structures of complex lattice defects, grain boundaries and dislocations which contained impurity (H) atoms.

K.Masuda-Jindo, Y.Fujita: Solid State Phenomena, 1996, 51-52, 27-32