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A simple mathematical model of UN, U2N3, and UN2 crystals is used for reconstructing the pair potentials of interaction of the nearest neighbors and subsequent molecular dynamics simulation. The corresponding parameters of the U−N potential in U2N3 and UN2 crystals are obtained from the experimental values of the lattice constant and the bulk moduli of UN, U2N3, UN2 at room temperature. The linear expansion coefficients of U2N3 and UN2 crystals, as well as the U2N3 bulk modulus are estimated within the harmonic approximation. The dependences of the U2N3 and UN2 lattice constants on temperature are calculated by the molecular dynamics method. [ABSTRACT FROM AUTHOR]

The interaction of xenon clusters with the collision cascades in the PuO2 crystals is investigated using the molecular dynamics simulation and the approximation of the pair interaction potentials. The potentials of interaction of Xe atoms with the surrounding particles in the crystal lattice are suggested, that are valid in the range of high collision energies. The cascades created by the recoil 235U ions formed as the plutonium α-decay product are considered and the influence of such cascades on the structure of the xenon clusters is analyzed. It is shown, that the cascade-cluster interaction leads to release of the xenon atoms from the clusters and their subsequent re-solution in the crystal bulk. [ABSTRACT FROM AUTHOR]