Fig. 6: Hydrogen diffusion behavior in Ni and Ni–25.0 at.% Mn. | Communications Materials

Fig. 6: Hydrogen diffusion behavior in Ni and Ni–25.0 at.% Mn.

From: Predicting hydrogen diffusion in nickel–manganese random alloys using machine learning interatomic potentials

Fig. 6

a Time evolution of average hydrogen-atom displacement (i.e., square root of MSD), and b time evolution of hydrogen-atom cumulative path lengths in Ni and Ni–25.0 at.% Mn. Results are shown for a single case at 700 K for which the average displacement closely matched the mean value across multiple cases shown in Fig. 4. c, d Displacements of eight individual hydrogen atoms in case shown in b, for Ni and Ni–25.0 at.% Mn, respectively. e, f Displacements of eight hydrogen atoms in Ni–25.0 at.% Mn, color-coded by number of Mn atoms adjacent to octahedral site occupied by each hydrogen atom at a given time.

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