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Electronic Structure, Charge Transfer and Bonding in Intermetallics Using EELS and Density Functional Theory

Published online by Cambridge University Press:  10 February 2011

C. J. Humphreys ,
G. A. Botton ,
D. A. Pankhurst ,
V. J. Keast  and
W. M. Temmerman
C. J. Humphreys
Affiliation:
Department of Materials Science and Metallurgy, University of Cambridge, Pembroke Street, Cambridge, CB2 3QZ, UK
G. A. Botton
Affiliation:
Now at Materials Technology Laboratory, CANMET, NRCan, 568 Booth St, Ottawa, Ont, KIA OG1, Canada
D. A. Pankhurst
Affiliation:
Department of Materials Science and Metallurgy, University of Cambridge, Pembroke Street, Cambridge, CB2 3QZ, UK
V. J. Keast
Affiliation:
Department of Materials Science and Metallurgy, University of Cambridge, Pembroke Street, Cambridge, CB2 3QZ, UK
W. M. Temmerman
Affiliation:
Daresbury Laboratory, Warrington, WA4 4AD, UK
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Abstract

Electron energy loss spectroscopy and density functional theory have been used to show that there is a covalent component to the bonding in NiAl, CoAl and FeAl, between the transition metal atom and Al. There is no charge transfer and no ionic component to the bonding in NiAl and probably not in CoAl and FeAI. The bonding in non-stoichiometric NiAl is studied. Preliminary results are given for a Σ3 boundary in NiAl.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 552: Symposium KK – High-Temperature Ordered Intermetallic Alloys VIII , 1998 , KK10.1.1
Copyright
Copyright © Materials Research Society 1999

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References

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