Migration of atomic hydrogen in crystalline and amorphous SiO2: a molecular dynamics study

We present a theoretical investigation on the diffusion of atomic hydrogen 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 atomic hydrogen and describe the topology of the migration path in relation to the symmetry of the host structure. We also describe the trap-limited diffusion process in the amorphous phase.