Simulation of radiation damage processes in K2SO4 And K2SO4-NH4

This paper describes simulation of processes of radiation damage formation and transformation in crystals of potassium sulfate mixed with ammonium agent. Calculations were conducted within the framework of half-empirical method MNDO. It was discovered that NH4+ might capture the oxygen ions. To activate such process, it is necessary to provide the energy of 0.3 eV. The generated complex (O--NH4+) is not stable and non-actively decomposes into NH30 and OH0. NH30 malformation may capture the atomic oxygen, generating stable complexes. It is known [3] that the complex cation decomposes in the same way as the complex anion does, capturing or giving an electron. Complex (H0SO42-) is not stable and decomposes into SO3- and OH-. Proton generated during NH4+ ionizing is capable of recharging the malformations of anion sublattice SO32- to SO3-