Computer simulation of borates with the use of a universal model of B-O interatomic potentials

摘要

A universal model of the interatomic coupling potentials for structural simulation of borates is developed for correct reproduction and prediction of crystal structures of borates containing BO_3 triangles and BO _4 tetrahedra. The model is tested on three compounds: CaB _2O_4, SrB_4O_7, and CaB0 _6O_(10). It is concluded that the model can be used in structural simulation and prediction of physical properties of borates containing more complex boron-oxygen radicals.