The T-2 phase in the Nb-Si-B system studied by ab initio calculations and synchrotron X-ray diffraction
| Contribuinte(s) |
UNIVERSIDADE DE SÃO PAULO |
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| Data(s) |
01/11/2013
01/11/2013
2012
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| Resumo |
The solid solution based on Nb5Si3 (Cr5B3 structure type, D8(l), tl32, 14/mcm, No140, a=6.5767 angstrom, c=11.8967 angstrom) in the Nb-Si-B system was studied from the structural and thermodynamic point of view both experimentally and by ab initio calculations. Rietveld refinement of powder X-ray synchrotron data allowed to determine the boron to silicon substitution mechanism and the structural parameters. Ab initio calculations of different ordered compounds and selected disordered alloys allowed to obtain in addition to the enthalpy of formation of the solution, substitution mechanism and structural parameters which are in excellent agreement with the experimental data. The stability of the phase is discussed. (C) 2012 Elsevier Inc. All rights reserved. Brazilian Synchrotron Light Laboratory (LNLS) Brazilian Synchrotron Light Laboratory (LNLS) [D12A-XRD1-1697] FAPESP agency [1997/06348-4] FAPESP Agency |
| Identificador |
JOURNAL OF SOLID STATE CHEMISTRY, SAN DIEGO, v. 190, n. 23-24, supl. 4, Part 1, pp. 111-117, JUN, 2012 0022-4596 http://www.producao.usp.br/handle/BDPI/37399 10.1016/j.jssc.2012.02.009 |
| Idioma(s) |
eng |
| Publicador |
ACADEMIC PRESS INC ELSEVIER SCIENCE SAN DIEGO |
| Relação |
JOURNAL OF SOLID STATE CHEMISTRY |
| Direitos |
closedAccess Copyright ACADEMIC PRESS INC ELSEVIER SCIENCE |
| Palavras-Chave | #NB-SI-B #SILICIDE #BORIDE #SYNCHROTRON #DFT CALCULATIONS #X-RAY POWDER DIFFRACTION #GENERALIZED GRADIENT APPROXIMATION #AUGMENTED-WAVE METHOD #TEMPERATURE #T-2-PHASE #ALLOYS #ENERGY #CHEMISTRY, INORGANIC & NUCLEAR #CHEMISTRY, PHYSICAL |
| Tipo |
article original article publishedVersion |
