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- W2023681446 abstract "Electron energy-loss near-edge structure (ELNES) reflects an unoccupied, site-, and angular-momentum-projected density-of-states. Using a focused electron probe, one can measure the local electronic structure at atomic spatial resolution at defects such as grain boundaries. We have calculated partial densities of d states and ${L}_{3}$ ELNES of Ni atoms at a $ensuremath{Sigma}3$ (111) grain boundary in B2 NiAl using the full-potential linearized augmented plane-wave method, carrying out ab initio structural relaxations. We observe large changes in the partial density of d states for Ni atoms near the boundary, which can be related to broken symmetry and reduced cohesion. These changes manifest themselves also in the Ni ${L}_{3}$ ELNES, which measures the unoccupied density of Ni d states. The characteristic signal should be measurable experimentally at atomic spatial resolution on a spherical-aberration-corrected scanning transmission electron microscope. A spatially averaged interfacial signal should be measurable using a larger probe on a conventional instrument. The importance of carrying out electronic structure calculations in order to understand ELNES from grain boundaries is emphasized." @default.
- W2023681446 created "2016-06-24" @default.
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- W2023681446 date "2001-05-08" @default.
- W2023681446 modified "2023-10-18" @default.
- W2023681446 title "Local symmetry and bonding effects on electron energy-loss near-edge structures:<i>Ab initio</i>study of an NiAl grain boundary" @default.
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- W2023681446 doi "https://doi.org/10.1103/physrevb.63.205117" @default.
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