Anisotropy of the U–Mo alloy: Molecular-dynamics study

Metastable structures of homogeneous U–Mo phases formed in the course of alloy solidification have been studied by the method of atomistic simulation. It has been shown that, at low molybdenum concentrations, a phase with a tetragonal lattice is more stable. This structure can be considered as close to a body-centered cubic structure with the central atom slightly displaced from the center of the unit cell. The calculation results are in agreement with the experimental data and confirm the anisotropy of the alloy structure. With increasing molybdenum concentration, a gradual transition to a cubic structure occurs. However, this transition occurs due to the accumulation of centers of the stabilization of the cubic structure represented by molybdenum atoms, rather than via changes in the uranium-atom positions.