A First Principles Study of a Tilt Grain Boundary in Rutile

I. Dawson and P.D. Bristowe

Department of Materials Science and Metallurgy,
University of Cambridge, Pembroke Street, Cambridge, CB2 3QZ, U.K.

M-H. Lee*, M.C. Payne, M.D. Segall, and J.A. White

TCM Group, Cavendish Laboratory, Madingley Road,
Cambridge, CB3 OHE, U.K.

Abstract

The atomic and electronic structure of a tilt grain boundary in rutile TiO2 has been calculated in an ab initio manner. The method employs a plane-wave basis set and optimised pseudopotentials and is carried out within the local density approximation of density functional theory. The study focuses on the structure and energy of the P = sigma 36.9 degree (210)[001] tilt boundary which is relaxed to equilibrium using a conjugate gradients iterative minimisation technique. The calculations confirm the stability of a proposed atomic model for the boundary and provide some insight into its electronic structure.

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Matthew Segall (mds21@phy.cam.ac.uk)
Last modified: Thu Apr 25 13:53:41 1996