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Ab Initio Calculations for Grain Boundaries in Covalent Ceramics

Published online by Cambridge University Press:  10 February 2011

Masanori Kohyama
Masanori Kohyama*
Affiliation:
Department of Material Physics, Osaka National Research Institute, AIST, 1–8–31, Midori-gaoka, Ikeda, Osaka 563, Japan, kohyama@onri.go.jp
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Abstract

Ab initio calculations of grain boundaries in SiC have been performed for the first time by using the first-principles molecular dynamics (FPMD) method. Four-fold coordinated models of polar and non-polar interfaces of the {122}Σ = 9 boundary in SiC have been examined. Interfacial C-C and Si-Si wrong bonds have bond lengths and bond charges similar to those in bulk diamond and Si. The C-C bonds generate greatly localized states at the valence-band edges, which have features similar to the bulk band-edge states of diamond. The wrong bonds have significant effects on the properties of grain boundaries in SiC.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 458: Symposium W – Interfacial Engineering for Optimized Properties , 1996 , 33
Copyright
Copyright © Materials Research Society 1997

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References

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