MSE 2022
Lecture
28.09.2022
Modelling the Distribution and Diffusion of Interstitial Hydrogen in Cubic Laves Phase Compounds
DP

Daniel Pfalzgraf (M.Sc.)

Albert-Ludwigs-Universität Freiburg

Pfalzgraf, D. (Speaker)¹; Elsässer, C.¹; Urban, D.F.¹
¹Freiburg Materials Research Center (FMF), University of Freiburg, and Fraunhofer IWM, Freiburg im Breisgau
Vorschau
19 Min. Untertitel (CC)

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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