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• W3217754410 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 $leq x leq$ 1) system were assessed within the Calphad (CALculation of PHAse Diagrams) framework as a key basis for modeling hydrogenation of FeTi-based alloys. 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." @default.
• W3217754410 created "2021-12-06" @default.
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• W3217754410 date "2021-11-26" @default.
• W3217754410 modified "2023-09-27" @default.
• W3217754410 title "Ab-initio investigation and thermodynamic assessment of the FeTi hydrogenation." @default.
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