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Critical reassessment of the H-Nb system and experimental investigation and thermodynamic modeling of the H-Nb-Zr system

Authors
  • Dottor, Maxime
  • Crivello, Jean-Claude
  • Joubert, Jean-Marc
Publication Date
Jan 01, 2023
Identifiers
DOI: 10.1016/j.calphad.2023.102617
OAI: oai:HAL:hal-04246786v2
Source
HAL-Descartes
Keywords
Language
English
License
Unknown
External links

Abstract

The phase diagram and thermodynamic data of the H-Nb system are evaluated and reassessed to improve the description of this system. This system is modeled up to a few MPa. Only the gas phase and the solid phases are considered in the present study. Since only a few data were available for the H-Nb-Zr ternary system, a new set of experimental data has been obtained in the present work. For the first time, the solubility of niobium into the ε-ZrH 2 phase is found. In addition, Density Functional Theory calculations and the Special Quasirandom Structures method are used to determine the formation enthalpies of all the compounds and the mixing enthalpies in the different phases, respectively. Finally, the literature data as well as our experimental and calculated data are used for the Calphad modeling of the H-Nb-Zr system.

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