Based on our structural model and a tight-binding Hamiltonian the eIectronic structure has been calculated by use of a recursion method (RM) for two models of the tetragonal DO22 and the cubic Ll2 crystal structures i...Based on our structural model and a tight-binding Hamiltonian the eIectronic structure has been calculated by use of a recursion method (RM) for two models of the tetragonal DO22 and the cubic Ll2 crystal structures in Al3Ti+Cr for contrast, from which bonding characteristics have been discussed. The results for the interaction energy (IE) show that Cr prefers to replacing Al site. Cr partly replacing Al can change the IE between the atoms and make the constriction of lattice constant c and the elongation of lattice constant a for the DO22 and thereby may induce the change of crystal structure from DO22 to L12. The results for bond order integral (BOI) and IE between the atoms also show that the strong (110) directional Cr-Ti bondings are existed.Thus, Al3Ti-base intermetallic compounds with addition of the Cr atom still remain brittle.展开更多
文摘Based on our structural model and a tight-binding Hamiltonian the eIectronic structure has been calculated by use of a recursion method (RM) for two models of the tetragonal DO22 and the cubic Ll2 crystal structures in Al3Ti+Cr for contrast, from which bonding characteristics have been discussed. The results for the interaction energy (IE) show that Cr prefers to replacing Al site. Cr partly replacing Al can change the IE between the atoms and make the constriction of lattice constant c and the elongation of lattice constant a for the DO22 and thereby may induce the change of crystal structure from DO22 to L12. The results for bond order integral (BOI) and IE between the atoms also show that the strong (110) directional Cr-Ti bondings are existed.Thus, Al3Ti-base intermetallic compounds with addition of the Cr atom still remain brittle.
