THEORETICAL INVESTIGATIONS OF THE ELECTRONIC STRUCTURES AND STATES OF MOLECULES AND CRYSTALS

摘要

The zirconium-oxygen system has been investigated experimentally by D, Holmberg and T. Dagerman [1] The zirconium atoms form a hexagonal close-packed lattice is which Oxygen course as solid solution. The oxygen atoms occupy the major interstices of the lattice in a perfectly random way up to the composition Zr30. For higher oxygen contents the oxygen atoms are partially ordered and the unit cell in enlarged three times. In the present theoretical investigation of the system we only consider the case of chemical composition ZrO with x < 0.33.