Extensive molecular dynamics simulations of amorphous hydrogenated material were carried out. The super-cells contained some 70 atoms, and just 1 defect, so as to minimize defect-defect interactions. Simulations of super-cell samples, which originally contained

1 bond-centered H atom in an otherwise defect-free volume, exhibited bond-centered to bond-centered diffusion; as in the case of crystalline material. A localized motion of defects and H atoms was also observed, and reflected experimental observations.

P.A.Fedders: Journal of Non-Crystalline Solids, 1996, 198-200[1], 56-9

Compensation Chart: P in Si

(vertical axis shifted by arbitrary factor)