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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

The T-2 phase in the Nb-Si-B system studied by ab initio calculations and synchrotron X-ray diffraction

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Author(s):
Joubert, J. -M. [1] ; Colinet, C. [2] ; Rodrigues, G. [3, 4] ; Suzuki, P. A. [5] ; Nunes, C. A. [5] ; Coelho, G. C. [3, 5] ; Tedenac, J. -C [6]
Total Authors: 7
Affiliation:
[1] Univ Paris Est, Inst Chim & Mat Paris Est, CNRS, UMR 7182, F-94320 Thiais - France
[2] UJF, Grenoble INP, CNRS, F-38402 St Martin Dheres - France
[3] Ctr Univ Volta Redonda, BR-27240560 Volta Redonda, RJ - Brazil
[4] Univ Fed Itajuba, Inst Engn Mecan, Lab Mat & Met, BR-37500903 Itajuba, MG - Brazil
[5] Univ Sao Paulo, Escola Engn Lorena, Dept Engn Mat, BR-12600970 Lorena, SP - Brazil
[6] Univ Montpellier 2, Inst Chim Mol & Mat ICG, CNRS, UMR 5253, F-34095 Montpellier 5 - France
Total Affiliations: 6
Document type: Journal article
Source: Journal of Solid State Chemistry; v. 190, p. 111-117, JUN 2012.
Web of Science Citations: 6
Abstract

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. (AU)