Solid solutions of monazites and xenotimes of lanthanides and plutonium: Atomistic model of crystal structures, point defects and mixing properties.

Graphical abstract Highlights • New consistent consistent set of interatomic potentials for monazites and xenotimes. • Errors do not exceed 0.3% in the calculation of structural parameters. • Calculated formation energies of point defects and enthalpy of mixing. • Results are consistent with experimental data. Abstract We have calculated the structural and thermodynamic parameters for solid solutions of lanthanides and plutonium monazites and xenotimes using the developed consistent set of interatomic potentials. We have estimated energies of the point defects of crystal structures. The developed model can be applied for further modelling of radiation stability of Pu-containing monazite using molecular dynamics approach. [ABSTRACT FROM AUTHOR]