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

ABSTRACTElectron 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.

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