The electronic structure of grain boundaries in metals and alloys

We study the electronic structure of Ni with Σ5 (2 1 0) and TiNi with Σ5 (3 1 0) tilt grain boundaries using the full-potential linearized augmented plane wave (FLAPW) method. The calculated electron energy loss spectra, as well as X-ray absorption and emission spectra in nickel and its alloy are an...

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Veröffentlicht in:	Computational materials science 2006-05, Vol.36 (1), p.244-248
Hauptverfasser:	Eremeev, S.V., Kulkova, S.E., Potapov, P.L.
Format:	Artikel
Sprache:	eng
Schlagworte:	Electronic band structure Emission and absorption spectra simulation Grain boundaries
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Beschreibung
Zusammenfassung:	We study the electronic structure of Ni with Σ5 (2 1 0) and TiNi with Σ5 (3 1 0) tilt grain boundaries using the full-potential linearized augmented plane wave (FLAPW) method. The calculated electron energy loss spectra, as well as X-ray absorption and emission spectra in nickel and its alloy are analyzed in dependence on composition and structure.
ISSN:	0927-0256 1879-0801
DOI:	10.1016/j.commatsci.2004.11.018