Atomistic Simulation of Site Preference and Lattice Vibrations in Ut_XAl_12-X ( T = Zr, Nb, Mo and Fe ) and their Related Hydrides

Abstract

The site preference and thermodynamic properties of UTxAl12-x(T = Zr, Nb, Mo and Fe) and their related hydrides are studied based on the pair potentials obtained by the lattice inversion method. The calculated result demonstrates that the stabilizing elements Zr, Nb, or Mo prefer to substitute for Al in 8isites; and Fe atom preferentially substitutes for Al in the 8fsite. The interstitial H atoms only occupy 2binterstitial sites in UTxAl12-x. The calculated lattice parameters coincide with the experimental values. In addition, the total and partial phonon densities of states are first evaluated for these compounds.