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Atomistic Calculations and Hrtem Observations of an [001] Tilt Boundary in Rutile

Published online by Cambridge University Press:  21 February 2011

W.-Y. Lee ,
P.D. Bristowe ,
I.G. Solorzano  and
J.B. Vandersande
W.-Y. Lee
Affiliation:
Massachusetts Institute of Technology, Department of Materials Science and Engineering, 77 Massachusetts Avenue, Cambridge, MA 02139, U.S.A.
P.D. Bristowe
Affiliation:
Massachusetts Institute of Technology, Department of Materials Science and Engineering, 77 Massachusetts Avenue, Cambridge, MA 02139, U.S.A.
I.G. Solorzano
Affiliation:
Massachusetts Institute of Technology, Department of Materials Science and Engineering, 77 Massachusetts Avenue, Cambridge, MA 02139, U.S.A.
J.B. Vandersande
Affiliation:
Massachusetts Institute of Technology, Department of Materials Science and Engineering, 77 Massachusetts Avenue, Cambridge, MA 02139, U.S.A.
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Abstract

The equilibrium atomic structure of the ∑=15 36.9° (210)[001] tilt boundary in rutile (TiO2) has been computed using an ionic shell model and compared to a high-resolution electron microscope image of the same boundary using image simulation. The lowest energy structure of the boundary is characterized by an in-plane translation of a/6[120] relative to the mirrorsymmetric CSL configuration in agreement with the electron microscope observations.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 319: Symposia CB – Defect-Interface Interactions , 1993 , 239
Copyright
Copyright © Materials Research Society 1994

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