An atomistic simulation of site preference and vibrational properties of UMxAl12−x (M = Fe, Co, Ni, Cr and Mn) and UMxAl12−xHx

A series of lattice inversion pair potentials are used to evaluate the phase stability and site preference for uranium intermetallics UMxAl12−x (M = Fe, Co, Ni, Cr and Mn) and their related hydrides. Calculated results show that Fe, Co, Ni, Cr or Mn atoms preferentially substitute Al at the 8f site. Interstitial H atoms only occupy 2b interstitial sites in UMxAl12−x. Calculated lattice constants are found to agree with a report in the literature. Elastic constants and bulk modulus of UMxAl12−x and UMxAl12−xH were also investigated. In particular, the phonon densities of states (DOS) of these actinide compounds were evaluated for the first time.