Electronic Structures and Mechanical Properties of Intermetallics

摘要

State-of-the-art first principles electronic structure calculations based on the full potential linear muffin tin orbital method and the pseudopotential method were employed to study systematically: (1) The electronic structure of the 'clean' tilt Sigma 5 grain boundary in Ni3Al; (2) The effect of hydrogen on the Sigma 5 grain boundary in Ni3Al; (3) The generalized stacking fault energy surface and dislocation properties of aluminum;(4) The correlation of the topology of the electronic charge density with the energetics and stability of planar faults in fcc metals; (5) The grain boundary sliding and the effect of vacancy on the grain boundary migration; (6) The unusual magnetic properties of the Cerium monopnictides and monochalcogenides; and (7) The ground state properties of the one dimensional Hubbard model at half filling in the presence of a magnetic field.