Electric field gradients in In-111-doped (Hf/Zr)(3)Al-2 and (Hf/Zr)(4)Al-3 mixed compounds: ab initio calculations, perturbed angular correlation measurements and site preference
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Аутори
Errico, L. A.Petrilli, H. M.
Terrazos, L. A.
Kulinska, A.
Wodniecki, P.
Lieb, K. P.
Uhrmacher, M.
Belošević-Čavor, Jelena
Koteski, Vasil J.
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The quadrupolar hyperfine interactions of in-diffused In-111 - GT Cd-111 probes in polycrystalline isostructural Zr4Al3 and Hf4Al3 samples containing small admixtures of the phases (Zr/Hf)(3)Al-2 were investigated. A strong preference of In-111 solutes for the contaminant (Zr/Hf)(3)Al-2 minority phases was observed. Detailed calculations of the electric field gradient (EFG) at the Cd nucleus using the full-potential augmented plane wave + local orbital formalism allowed us to assign the observed EFG fractions to the various lattice sites in the (Zr/Hf)(3)Al-2 compounds and to understand the preferential site occupation of the minority phases by the In-111 atoms. The effects of the size of the supercell and relaxation around the oversized In and Cd probe atoms were investigated in detail.
Извор:
Journal of Physics: Condensed Matter, 2010, 22, 21Финансирање / пројекти:
- Agencia Nacional de Promocion Cientifica y Tecnologica (ANPCyT) [PICT98 0303727], Consejo Nacional de Investigaciones Cientificas y Tecnicas (CONICET) [PIP6032, 0002], Antorchas, Argentina, and Third World Academy of Sciences (TWAS), Italy [RGA 97-057], Cnpq, Fapesp, Capes (Brazil), Deutsche Forschungsgemeinschaft (DFG), Deutscher Akademischer Austauschdienst (DAAD), Serbian Ministry of Science
DOI: 10.1088/0953-8984/22/21/215501
ISSN: 0953-8984
PubMed: 21393722
WoS: 000277344500006
Scopus: 2-s2.0-77952244124
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Институција/група
VinčaTY - JOUR AU - Errico, L. A. AU - Petrilli, H. M. AU - Terrazos, L. A. AU - Kulinska, A. AU - Wodniecki, P. AU - Lieb, K. P. AU - Uhrmacher, M. AU - Belošević-Čavor, Jelena AU - Koteski, Vasil J. PY - 2010 UR - https://vinar.vin.bg.ac.rs/handle/123456789/3994 AB - The quadrupolar hyperfine interactions of in-diffused In-111 - GT Cd-111 probes in polycrystalline isostructural Zr4Al3 and Hf4Al3 samples containing small admixtures of the phases (Zr/Hf)(3)Al-2 were investigated. A strong preference of In-111 solutes for the contaminant (Zr/Hf)(3)Al-2 minority phases was observed. Detailed calculations of the electric field gradient (EFG) at the Cd nucleus using the full-potential augmented plane wave + local orbital formalism allowed us to assign the observed EFG fractions to the various lattice sites in the (Zr/Hf)(3)Al-2 compounds and to understand the preferential site occupation of the minority phases by the In-111 atoms. The effects of the size of the supercell and relaxation around the oversized In and Cd probe atoms were investigated in detail. T2 - Journal of Physics: Condensed Matter T1 - Electric field gradients in In-111-doped (Hf/Zr)(3)Al-2 and (Hf/Zr)(4)Al-3 mixed compounds: ab initio calculations, perturbed angular correlation measurements and site preference VL - 22 IS - 21 DO - 10.1088/0953-8984/22/21/215501 ER -
@article{ author = "Errico, L. A. and Petrilli, H. M. and Terrazos, L. A. and Kulinska, A. and Wodniecki, P. and Lieb, K. P. and Uhrmacher, M. and Belošević-Čavor, Jelena and Koteski, Vasil J.", year = "2010", abstract = "The quadrupolar hyperfine interactions of in-diffused In-111 - GT Cd-111 probes in polycrystalline isostructural Zr4Al3 and Hf4Al3 samples containing small admixtures of the phases (Zr/Hf)(3)Al-2 were investigated. A strong preference of In-111 solutes for the contaminant (Zr/Hf)(3)Al-2 minority phases was observed. Detailed calculations of the electric field gradient (EFG) at the Cd nucleus using the full-potential augmented plane wave + local orbital formalism allowed us to assign the observed EFG fractions to the various lattice sites in the (Zr/Hf)(3)Al-2 compounds and to understand the preferential site occupation of the minority phases by the In-111 atoms. The effects of the size of the supercell and relaxation around the oversized In and Cd probe atoms were investigated in detail.", journal = "Journal of Physics: Condensed Matter", title = "Electric field gradients in In-111-doped (Hf/Zr)(3)Al-2 and (Hf/Zr)(4)Al-3 mixed compounds: ab initio calculations, perturbed angular correlation measurements and site preference", volume = "22", number = "21", doi = "10.1088/0953-8984/22/21/215501" }
Errico, L. A., Petrilli, H. M., Terrazos, L. A., Kulinska, A., Wodniecki, P., Lieb, K. P., Uhrmacher, M., Belošević-Čavor, J.,& Koteski, V. J.. (2010). Electric field gradients in In-111-doped (Hf/Zr)(3)Al-2 and (Hf/Zr)(4)Al-3 mixed compounds: ab initio calculations, perturbed angular correlation measurements and site preference. in Journal of Physics: Condensed Matter, 22(21). https://doi.org/10.1088/0953-8984/22/21/215501
Errico LA, Petrilli HM, Terrazos LA, Kulinska A, Wodniecki P, Lieb KP, Uhrmacher M, Belošević-Čavor J, Koteski VJ. Electric field gradients in In-111-doped (Hf/Zr)(3)Al-2 and (Hf/Zr)(4)Al-3 mixed compounds: ab initio calculations, perturbed angular correlation measurements and site preference. in Journal of Physics: Condensed Matter. 2010;22(21). doi:10.1088/0953-8984/22/21/215501 .
Errico, L. A., Petrilli, H. M., Terrazos, L. A., Kulinska, A., Wodniecki, P., Lieb, K. P., Uhrmacher, M., Belošević-Čavor, Jelena, Koteski, Vasil J., "Electric field gradients in In-111-doped (Hf/Zr)(3)Al-2 and (Hf/Zr)(4)Al-3 mixed compounds: ab initio calculations, perturbed angular correlation measurements and site preference" in Journal of Physics: Condensed Matter, 22, no. 21 (2010), https://doi.org/10.1088/0953-8984/22/21/215501 . .