Discrete breathers in alpha-uranium

Abstract

Uranium is an important radioactive material used in the field of nuclear energy and it is interesting from the scientific point of view because it possesses unique structure and properties. There exist several experimental reports on anomalies of physical properties of uranium that have not been yet explained. Manley et al. [Phys. Rev. Lett. 96, 125501 (2006); Phys. Rev. B 77, 214305 (2008)] speculate that the excitation of discrete breathers (DBs) could be the reason for anisotropy of thermal expansion and for the deviation of heat capacity from the theoretical prediction in the high temperature range. In the present work, with the use of molecular dynamics, the existence of DBs in α-uranium is demonstrated and their properties are studied. It is found that DB frequency lies above the phonon band and increases with DB amplitude. DB is localized on half a dozen of atoms belonging to a straight atomic chain. DB in uranium, unlike DBs in fcc, bcc and hcp metals, is almost immobile. Thus, the DB reported in this study cannot contribute to thermal conductivity and the search for other types of DBs in α-uranium should be continued. Our results demonstrate that even metals with low-symmetry crystal lattices such as the orthorhombic lattice of α-uranium can support DBs.