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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
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.
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- Copyright © Materials Research Society 1994
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