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Study of the Structure and Energy of Grain Boundaries Using an Lmto Based Tight-Binding Method

Published online by Cambridge University Press:  26 February 2011

Yoonsik Oh  and
V. Vitek
Yoonsik Oh
Affiliation:
Department of Physics and #Department of Materials Science and Engineering, University of Pennsylvania, Philadelphia, PA 19104, U. S. A.
V. Vitek
Affiliation:
Department of Physics and #Department of Materials Science and Engineering, University of Pennsylvania, Philadelphia, PA 19104, U. S. A.
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Abstract

A parametrized tight-binding (TB) method based on the TB-UMTO approach in the atomic sphere approximation (ASA) [26] has been developed. The Hamiltonian is written in terms of the canonical structure matrix and potential parameters. The former is for a given configuration of atoms evaluated using a Dyson-type equation and the latter are those found self-consistently for the ideal lattice. A warping correction has been added to the scheme to be able to account for the effects of local straining which can not be included in the ASA. This is essential for applications in defect studies. Using this method the structure and energy of the ∑ = 5 [001] twist boundary in copper has been calculated.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 122: Symposium I – Interfacial Structure, Properties, and Design , 1988 , 97
Copyright
Copyright © Materials Research Society 1988

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