Neuerscheinungen im Fachgebiet Physik im Logos Verlag Berlin http://www.logos-verlag.de/cgi-bin/engtransid?page=neu.html&lng=deu&id= http://www.logos-verlag.de/cgi-bin/engbuchmid?isbn=6050&lng=deu&id= http://www.logos-verlag.de/cgi-bin/engbuchmid?isbn=6050&lng=deu&id= Mon, 23 Feb 2026 01:00:00 +0100 The intermetallic alloy FeTi is regarded as a promising storage material for solid‑state hydrogen storage: cost‑effective, safe, and operable under near‑ambient conditions. However, a consistent multiscale model capable of describung the various atomic, thermodynamic, and microstructural processes involved in FeTi hydrogenation has so far been elusive. This dissertation presents, for the first time, an integrated computational model based on density functional theory (DFT), CALPHAD, and phase‑field methodology that quantitatively describes the hydrogenation of FeTi. Starting from First-Principles calculations, thermodynamic properties, interfacial energies, and elastic effects are ...