Development of density-functional tight-binding repulsive potentials for bulk zirconia using particle swarm optimization algorithm

摘要

We report the preliminary results of the development of density-functional tight-binding (DFTB) repulsive potentials for the Zr - O element pair. The repulsive potentials were created using a computer code based on the particle swarm optimization. The potentials were tested on a set of systems for high temperature phases of bulk ZrO_2, namely cubic and tetragonal. The potential sets were primarily developed for simulation of zirconia phase transitions at elevated temperatures.