MIGRATION OF ATOMIC-HYDROGEN IN CRYSTALLINE AND AMORPHOUS SIO2 - A MOLECULAR-DYNAMICS STUDY

We present a theoretical investigation on the diffusion of atomic hydr ogen in crystalline as well as amorphous silicon dioxide. By means of molecular dynamics simulations, we compute the activation energy (eV) and the diffusivity prefactor (cm(2)/s) for the migration process of a tomic hydrogen and describe the topology of the migration path in rela tion to the symmetry of the host structure. We also describe the trap- limited diffusion process in the amorphous phase. (C) 1997 Elsevier Sc ience B.V.