COMPUTER SIMULATION OF THE REACTIVE ELEMENT EFFECT IN NiO GRAIN BOUNDARIES

摘要

Diffusion within the grain boundaries of ceramics is an important mechanism for the growth of oxide films at moderate temperatures. Experiments show that the addition of impurities of drastically reduce the rate at which the film grows. We have investigated this by atomistic computer simulation. Since the migration energies of grain boundary processes in ionic systems are high for a conventional mol- ecular dynamics simulation to the used, we have used a modified simulation.