STUDY OF THE STRUCTURE AND DEFECT CHEMISTRY OF ThO2 AS A NUCLEAR FUEL
DOI:
https://doi.org/10.60787/jnamp.v67i2.363Keywords:
Thorium dioxide, GULP, Potential models, Atomistic simulation, DefectAbstract
Thorium fuel cycle is a globally known nuclear fuel alternative, having good physical, neutronic, and chemical properties. However, there are limited knowledge on the potentials, models, and mechanical properties of ThO2 compared to UO2. Thus, the present study investigated the structural properties and defect chemistry of ThO2 by atomistic computer simulation technique using General Utility Lattice Programme (GULP) code. The structural properties were calculated which showed good agreement with the literature. The defects formation energies in ThO2 of the isolated and cluster atoms are calculated. It is found that the interstitial Th4+ defect is the most probable defect with an energy release of 60.19 eV, while oxygen Frenkel pair is the most energetically probable for defect cluster. The good agreement shown between the present simulation results with the experimental values supports the validity of the method and the structural and mechanical suitability of ThO2 as a potential nuclear fuel.
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