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Modeling the thermodynamics of the FeTi hydrogenation under para-equilibrium: An ab-initio and experimental study.

Authors :
Alvares, Ebert
Jerabek, Paul
Shang, Yuanyuan
Santhosh, Archa
Pistidda, Claudio
Heo, Tae Wook
Sundman, Bo
Dornheim, Martin
Source :
CALPHAD. Jun2022, Vol. 77, pN.PAG-N.PAG. 1p.
Publication Year :
2022

Abstract

FeTi-based hydrides have recently re-attracted attention as stationary hydrogen storage materials due to favorable reversibility, good sorption kinetics and relatively low costs compared to alternative intermetallic hydrides. Employing the OpenCalphad software, the thermodynamics of the (FeTi) 1 − x H x (0 ≤ x ≤ 1) system were assessed as a key basis for modeling hydrogenation of FeTi-based alloys. New thermodynamic data were acquired from our experimental pressure-composition-isotherm (PCI) curves, as well as first-principles calculations utilizing density functional theory (DFT). The thermodynamic phase models were carefully selected based on critical analysis of literature information and ab-initio investigations. Key thermodynamic properties such as dissociation pressure, formation enthalpies and phase diagrams were calculated in good agreement to our performed experiments and literature-reported data. This work provides an initial perspective, which can be extended to account for higher-order thermodynamic assessments and subsequently enables the design of novel FeTi-based hydrides. In addition, the assessed thermodynamic data can serve as key inputs for kinetic models and hydride microstructure simulations. [Display omitted] • Calphad modeling of the FeTi-H system's phases and hydrides formation enthalpy. • Faithful description of the FeTi-H paraequilibrium and phase diagram. • Combination of new experimental data and first-principles calculations. • Thermodynamic assessment using the OpenCalphad software. • Calculation of pressure-composition-isotherm curves of the FeTi-H system. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
03645916
Volume :
77
Database :
Academic Search Index
Journal :
CALPHAD
Publication Type :
Academic Journal
Accession number :
157180984
Full Text :
https://doi.org/10.1016/j.calphad.2022.102426