Parameterization of interatomic potential by genetic algorithms: A case study

A framework for Genetic Algorithm based methodology is developed to systematically obtain and optimize parameters for interatomic force field functions for MD simulations by fitting to a reference data base. This methodology is applied to the fitting of ThO2 (CaF2 prototype) - a representative of ceramic based potential fuel for nuclear applications. The resulting GA optimized parameterization of ThO2 is able to capture basic structural, mechanical, thermo-physical properties and also describes defect structures within the permissible range.