Properties of Zr - 12.5 % Nb and Zr - 25 % Nb Alloys with hcp and bcc Lattices: ab-initio Modeling

Ab-initio calculations of the electronic structure for Zr - 12.5 % Nb and Zr - 25 % Nb alloys are done using density functional theory, method of linearized augmented plane-wave approximation and generalized gradient approximation. The structural and energetic properties, such as the electron densities, densities of states, energetically and X-ray spectra in the case of the hcp and bcc lattices are calculated. Optimal values for the lattice constants are found. The most favorable structure for each studied alloy is defined.