The T2 phase in the Nb-Si-B system studied by ab initio calculations and synchrotron X-ray diffraction
- Science et Ingenierie des Materiaux et Procedes, Grenoble INP, UJF, CNRS, 38402 Saint Martin d'Heres Cedex (France)
- Laboratorio de Materiais e Metalurgia, Instituto de Engenharia Mecanica, Universidade Federal de Itajuba, Av. BPS 1303, 37500-903 Itajuba-MG (Brazil)
- Departamento de Engenharia de Materiais, Escola de Engenharia de Lorena, Universidade de Sao Paulo, Caixa Posta 116, 12600-970 Lorena-SP (Brazil)
- Mestrado Profissional em Materiais, Centro Universitario de Volta Redonda, Av. Paulo Erlei Alves Abrantes 1325, 27240-560 Volta Redonda-RJ (Brazil)
- Institut de Chimie Moleculaire et des Materiaux I.C.G., UMR-CNRS 5253, Universite Montpellier II, Place E. Bataillon, 34095 Montpellier Cedex 5 (France)
The solid solution based on Nb{sub 5}Si{sub 3} (Cr{sub 5}B{sub 3} structure type, D8{sub l}, tI32, I4/mcm, No140, a=6.5767 A, c=11.8967 A) 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. - Graphial abstract: Valence-charge electron localization function in the z=0 plane of the D8{sub l} structure for the ordered compound Nb{sub 5}SiB{sub 2}. Highlights: Black-Right-Pointing-Pointer Coupling between ab initio data and experimental results from synchrotron powder diffraction. Black-Right-Pointing-Pointer Excellent agreement between the two techniques for the site occupancies and internal coordinates. Black-Right-Pointing-Pointer Explanation of the phase stability up to Nb{sub 5}SiB{sub 2}.
- OSTI ID:
- 22012133
- Journal Information:
- Journal of Solid State Chemistry, Vol. . 190; Other Information: Copyright (c) 2012 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0022-4596
- Country of Publication:
- United States
- Language:
- English
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