Atomic diffusion in covalent liquids under pressure from ab initio molecular dynamics

S. Ohmura; R. Yoshimura; F. Shimojo

doi:10.1051/epjconf/20111502003

EPJ

Atomic diffusion in covalent liquids under pressure from ab initio molecular dynamics

S. Ohmura¹^,2, R. Yoshimura¹ and F. Shimojo¹

¹ Department of Physics, Kumamoto University, Kumamoto 860-8555, Japan
² Research Fellow of the Japan Society for the Promotion of Science

Abstract

The microscopic mechanisms of atomic diffusion in liquid GeO₂ and SrGeO₃ are investigated by ab initio molecular-dynamics simulations. We clarify the differences of diffusion mechanism between liquid GeO₂ and SrGeO₃. In both liquids, non-bridging oxygen double bonded to only one germanate plays a key role in the atomic diffusion mechanism. It is found that, in liquid SrGeO₃ which has non-bridging oxygen in the equilibrium state at ambient pressure, atomic diffusion is possible without generating overcoordinated atoms at ambient pressure, while the over coordinated atoms are always needed for the formation of non-bridging oxygens in liquid GeO₂. When the pressure increases, only liquid GeO₂ has a diffusion maximum, which is given by, the atomic diffusion with concerted reaction gives the dif fusion maximum.