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An Ab Initio Investigation of a Grain Boundary in a Transition Metal Oxide

Published online by Cambridge University Press:  10 February 2011

I. Dawson ,
P. D. Bristowe. ,
M. C. Payne  and
M-H. Lee
I. Dawson
Affiliation:
Department of Materials Science and Metallurgy, University of Cambridge, Pembroke Street, Cambridge, CB2 3QZ, U.K.
P. D. Bristowe.
Affiliation:
Department of Materials Science and Metallurgy, University of Cambridge, Pembroke Street, Cambridge, CB2 3QZ, U.K.
M. C. Payne
Affiliation:
TCM Group, Cavendish Laboratory, Madingley Road, Cambridge, CB3 OHE, U.K.
M-H. Lee
Affiliation:
TCM Group, Cavendish Laboratory, Madingley Road, Cambridge, CB3 OHE, U.K.
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Abstract

We have used ab initio total energy plane wave pseudopotential methods to perform the first completely ab initio investigation of the atomic and electronic structure of a grain boundary in a transition metal oxide. The ∑ = 15 (210)[001] tilt boundary in rutile TiG2 is studied using the conjugate gradients iterative minimisation technique for performing total energy calculations within the LDA and pseudopotential approximations. The stability of the experimentally observed translation state of the boundary is confirmed, and some insight is gained into its electronic structure.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 271
Copyright
Copyright © Materials Research Society 1996

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References

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