Effects of local structure in hydrogen occupation distribution and diffusion.

Multicomponent alloys have been studied to be employed in solid-state hydrogen storage since the H properties are highly related to the chemical composition of the alloy, allowing to tailor alloys for different applications. To help in alloy design, thermodynamic models are important since there is a huge compositional field to explore. As multicomponent alloys have different chemical local environments, understanding the H occupation on the interstitial sites of solid solutions is fundamental to improving the description of the thermodynamic of the M-H systems. Recently, it has shown that GEM could be employed to study the interstitial occupation in FCC dihydrides through pair-distribution function and Reverse Monte Carlo. Then, we believe that the same approach can be employed to study single-phase solid solutions to improve the modeling of multicomponent alloys for H storage.