Obtaining bonding information from EELS near-edge structures: grain-boundaries in NiAl

摘要

Ni L_3 edges have been calculated using the FLAPW method for atoms in a region close to a grain-boundary in the B2 intermetallic NiAl. Considerable long-range deviations from the bulk edge profile are seen, which are though to be due to screening of charge at the boundary. The importance of using a full potential method to accurately describe relaxations in the potential around defects is emphasised.