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

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

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 ke...

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Bibliographic Details
Main Authors:	Shimojo F., Ohmura S., Yoshimura R.
Format:	Article
Language:	English
Published:	EDP Sciences 2011-05-01
Series:	EPJ Web of Conferences
Online Access:	http://dx.doi.org/10.1051/epjconf/20111502003

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