Molecular dynamics study of radiation damage in lakargiite Ca(Zr,Ti,Sn)O3

The radiation stability of lakargiite Ca(Zr,Ti,Sn)O3 was investigated by the molecular dynamics method using computer simulation. A nanofragment of the structure of a solid solution of the composition CaZr0.8Sn0.1Ti0.1O3 with sizes 310 × 290 × 315 A, which contains 1.4 million atoms with a maximally disordered distribution of Zr, Ti, and Sn, was used for simulation. It has been established that the susceptibility of lakargiite to amorphization is considerably lower than that of other minerals such as zircon, monazite, and xenotime. The high radiation resistance of the studied solid solution makes it possible to suggest lakargiite as a possible matrix to utilize highly active radioactive wastes.