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Bonding and Electronic Structure of Nb/NbC and Nb/NbSi2 Interface

Published online by Cambridge University Press:  16 February 2011

M. M. Donovan ,
J. M. Maclaren ,
M. E. Eberhart  and
A. R. Barron
M. M. Donovan
Affiliation:
Department of Chemistry and Materials Research Laboratory, Harvard University, Cambridge, MA 02138, U.S.A.
J. M. Maclaren
Affiliation:
permanent address: Department of Physics, Tulane University, New Orleans LA 70118, USA.
M. E. Eberhart
Affiliation:
Materials Processing Center, Massachussets Institute of Technology, Cambridge, MA 02139, U.S.A.
A. R. Barron
Affiliation:
Department of Chemistry and Materials Research Laboratory, Harvard University, Cambridge, MA 02138, U.S.A.
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Abstract

The atomic origins of the intrinsic mechanical and thermal properties of the interfaces between niobium and its carbides and silicides are explored using both the layer Korringa-Kohn-Rostoker (LKKR) technique and model cluster calculations. The relative stability of an idealised [100] interface is predicted from charge transfer arguments.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 193: Symposium Q – Atomic Scale Calculations of Structure in Materials , 1990 , 149
Copyright
Copyright © Materials Research Society 1990

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References

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