Features of cubic and tetragonal structures of U–Mo alloys: Atomistic simulation

Scripta Materialia. 2016. Vol. 113. P. 27–30.

Starikov S., Kolotova L.

Using molecular dynamics simulations, we study the structural properties of body-centered cubic (BCC) and

body-centered tetragonal (BCT) phases of U–Mo alloys. The local positions of uranium atoms in the BCC phase

correspond to the BCT structure. Thus, the BCC lattice exhibits cubic symmetry only on the scale of several

interatomic spacings, and it is therefore more correct to denote the high-temperature state of U–Mo alloys as

quasi-BCC. This structural feature occurs for pure uraniumas well. This fact is the possible origin of the difficulties

encountered in the description of the BCC phase of pure uranium by ab initio methods.

Keywords: uranium, атомистическое моделирование, фазовые переходы, atomistic simulations, phase transition, уран, Alloy, сплавы урана