@misc{alvares_a_thermodynamic_2025, 
author={Alvares, Ebert,Rowberg, Andrew J. E.,Sellschopp, Kai,Wood, Brandon C.,Klassen, Thomas,Jerabek, Paul,Pistidda, Claudio},
title={A Thermodynamic Approach to Modeling Multicomponent FeTi-based Alloys for Hydrogen Storage},
year={2025},
howpublished = {journal article},
doi = {https://doi.org/10.1016/j.scriptamat.2024.116516},
abstract = {Modeling the impact of alloying on the hydrogenation properties of intermetallic compounds is a vital yet
challenging task for hydrogen storage materials design: not only do these processes occur under thermodynamic para-equilibrium conditions, but for bcc-derived compounds, the task is further complicated through varying composition-dependent ordering transitions. Here, we tackle these challenges by providing a multicomponent thermodynamic modeling framework for FeTi, a representative bcc-derived material class, which is one of the most relevant room-temperature interstitial metal hydrides. We aim specifically to describe para-equilibrium in FeTi-based multicomponent hydrides while ensuring compatibility with previously evaluated metallic systems. DFT point-defect calculations provide a physics-informed foundation to identify substitutional site preferences. Not only does our approach give detailed guidance for the selection of model parameters to evaluate phase equilibria for a broad range of FeTi-based multicomponent systems with high fidelity, but it also can be easily adopted to other interstitial hydrogen storage compounds.},
note = {Online available at: \url{https://doi.org/10.1016/j.scriptamat.2024.116516} (DOI). Alvares, E.; Rowberg, A.; Sellschopp, K.; Wood, B.; Klassen, T.; Jerabek, P.; Pistidda, C.: A Thermodynamic Approach to Modeling Multicomponent FeTi-based Alloys for Hydrogen Storage. Scripta Materialia. 2025. vol. 259, 116516. DOI: 10.1016/j.scriptamat.2024.116516}}