Albert-Ludwigs-Universität Freiburg
We study the distribution and diffusion of interstitial hydrogen in the cubic Laves phase compounds {Zr}{Cr}\textsubscript{2} and {Zr}{Fe}\textsubscript{2}. We calculate the diffusivity utilising a master equation formalism, which builds on transition rates determined by ab-initio simulations of jumps of hydrogen atoms between interstitial sites. We discuss the temperature-dependent prevalence of different interstitial hydrogen positions and varying migration pathways of diffusing hydrogen. The methodology of this analysis is readily applicable to other problems of interstitial hydrogen diffusion in intermetallic or inorganic crystalline compounds.
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