Abstract
(De)hydrogenation processes involving metal hydrides are a complex and interconnected system encompassing surface reactions, hydrogen diffusion, and nucleation-and-growth during the phase transformation between metal and hydride phases. In this context, computational modeling and simulation approaches have been extensively used to unravel the intricate mechanisms determining the key driving and limiting factors for hydrogen storage. However, the accuracy of large-scale simulation predictions in this framework depends on how consistent and precisely atomistic parameters and thermodynamic models characterize the physical and thermo-chemical features of the hydride formation properties, as well as their dependencies on external conditions (i.e., temperature and pressure). To address the multiscale nature of the relevant chemical, physical, and material processes, this work demonstrates how to quantitatively integrate computational methods to handle effects at different lengths and time scales. FeTi is a commercially utilized solid-state hydrogen storage material under near-ambient conditions and serves as a relevant use-case for the computational method. In this regard, this talk will demonstrate how the developed multi-physics approach combines parameters from first-principles atomic-scale simulations and thermodynamic modeling via CALPHAD to inform mesoscopic kinetic modeling employing phase-field modeling for the simulation of the hydrogenation and phase
transformations within the FeTi-H system.
1 E.Alvares et al., Calphad 2022, 77, 102426. DOI: 10.1016/j.calphad.2022.102426
