Thermodynamic assessment of the niobium-fluorine system by coupling density functional theory and CALPHAD approach

Journal article (2018)

Authors

E. Capelli RST/Reactor Physics and Nuclear Materials - AS , NRG (Nuclear Research and Consultancy Group) Petten
R. Konings European Commission Joint Research Centre, Institute for Transuranium Elements Karlsruhe, RST/Reactor Physics and Nuclear Materials - AS
Research Group
RST/Reactor Physics and Nuclear Materials (AS) (TU Delft)
Copyright: © 2018 E. Capelli, R. Konings
DOI
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https://doi.org/10.1016/j.jfluchem.2018.01.011
Molten Salt Reactor Fission products Niobium fluoride Thermochemistry
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Published Date

2018

Language

English

Faculty

Applied Sciences

Department

RST/Radiation, Science and Technology

Research Group

RST/Reactor Physics and Nuclear Materials

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.