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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Published in | Computational materials science Vol. 36; no. 1; pp. 244 - 248 |
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Main Authors | , , |
Format | Journal Article |
Language | English |
Published |
Elsevier B.V
01.05.2006
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Abstract | 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. |
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AbstractList | We study the electronic structure of Ni with sigma5 (210) and TiNi with sigma5 (310) 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. 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. |
Author | Eremeev, S.V. Potapov, P.L. Kulkova, S.E. |
Author_xml | – sequence: 1 givenname: S.V. surname: Eremeev fullname: Eremeev, S.V. email: eremeev@ispms.tsc.ru, waaerers@mail.ru organization: Institute of Strength Physics and Materials Science SB RAS, Tomsk 634021, Russia – sequence: 2 givenname: S.E. surname: Kulkova fullname: Kulkova, S.E. organization: Institute of Strength Physics and Materials Science SB RAS, Tomsk 634021, Russia – sequence: 3 givenname: P.L. surname: Potapov fullname: Potapov, P.L. organization: EMAT, University of Antwerp, RUCA, B-2020 Antwerp, Belgium |
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Cites_doi | 10.1126/science.277.5330.1237 10.1093/oxfordjournals.jmicro.a023596 10.1103/PhysRevB.57.8181 10.1103/PhysRevB.64.184110 10.1063/1.100457 10.1103/PhysRevB.54.1682 10.1103/PhysRevB.47.8471 10.1016/S0921-5093(98)00979-4 10.1038/21602 10.1103/PhysRevB.33.7983 10.1103/PhysRevB.63.165415 |
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Snippet | 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... We study the electronic structure of Ni with sigma5 (210) and TiNi with sigma5 (310) tilt grain boundaries using the full-potential linearized augmented plane... |
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SubjectTerms | Electronic band structure Emission and absorption spectra simulation Grain boundaries |
Title | The electronic structure of grain boundaries in metals and alloys |
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