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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Bibliographic Details
Published inComputational materials science Vol. 36; no. 1; pp. 244 - 248
Main Authors Eremeev, S.V., Kulkova, S.E., Potapov, P.L.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 01.05.2006
Subjects
Electronic band structure
Emission and absorption spectra simulation
Grain boundaries
Grain boundaries
Electronic band structure
71.20.Be
71.20.Eh
71.20.Gj
79.20.Uv
Emission and absorption spectra simulation
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Summary: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.
Bibliography:SourceType-Scholarly Journals-2
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ObjectType-Conference Paper-1
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SourceType-Conference Papers & Proceedings-1
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ISSN:0927-0256
1879-0801
DOI:10.1016/j.commatsci.2004.11.018