Title: Thermodynamic assessment of the niobium-fluorine system by coupling density functional theory and CALPHAD approach
Citation: JOURNAL OF FLUORINE CHEMISTRY vol. 208 p. 55-64
Publication Year: 2018
JRC N°: JRC109130
ISSN: 0022-1139
URI: http://publications.jrc.ec.europa.eu/repository/handle/JRC109130
DOI: 10.1016/j.jfluchem.2018.01.011
Type: Articles in periodicals and books
Abstract: The complete thermodynamic description of the niobium-fluorine system is presented for the first time in this work. It results from a critical evaluation of the available experimental data and new thermodynamic calculations. In total, three niobium fluoride solid phases (NbF3, NbF4 and NbF5) and seven gaseous species (NbF, NbF2, NbF3, NbF4, NbF5, Nb2F10 and Nb3F15) have been considered during the assessment. Novel data for all the gaseous species were calculated combining density functional theory (DFT), for the prediction of the molecular parameters, and statistical mechanical calculations, for the determination of the thermal functions (i.e. standard entropy and heat capacity). The developed thermodynamic model was found to correctly reproduce all the available experimental data and was used to calculate the Nb-F phase diagram, which is presented in this work as well.
JRC Directorate:Nuclear Safety and Security

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