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

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 alternative intermetallic hydrides. Employing the OpenCalphad software, thermodynamics of (FeTi)1−xHx (0 ≤x≤ 1) system were assessed a key basis for modeling hydrogenation alloys. New thermodynamic data acquired from our experimental pressure-composition-isotherm (PCI) curves, well first-principles calculations utilizing density functional theory (DFT). The phase models carefully selected based on critical analysis literature information ab-initio investigations. Key properties such dissociation pressure, formation enthalpies diagrams calculated in agreement performed experiments literature-reported data. This work provides an initial perspective, which can be extended account higher-order assessments subsequently enables design novel In addition, serve inputs kinetic hydride microstructure simulations.