Atomic Structure of a 36.8 (210) Tilt Grain Boundary in TiO2

Abstract

An understanding of the atomic structure at internal interfaces is of crucial importance for the electronic and structural properties of most advanced materials. Here, we present a detailed study of the atomic structure at a [001] tilt grain boundary of σ5(210) in Tio2 (rutile). Z‐contrast imaging is used to obtain a 2‐D atomic map of the cation positions at the interface. Details of the charge state of cations and atomic structure around anion sites are then provided using electron energy loss spectroscopy. In particular, the spectroscopic data for oxygen is interpreted using multiple scattering theory to give 3‐D structural information. These combined techniques allow a unique grain boundary structure to be defined.