Fig. 3: DP accuracy for hydrogen diffusion in Ni–Mn random alloys. | Communications Materials

Fig. 3: DP accuracy for hydrogen diffusion in Ni–Mn random alloys.

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

Fig. 3

Energy profiles of hydrogen diffusion calculated using a DP and b DFT, for pure Ni and Ni–25.0 at.% Mn, comparing cases where Mn atoms are adjacent to hydrogen at the diffusion barrier site and where they are not. c Local atomic configuration of hydrogen during diffusion in the case of adjacent Mn. The gray, blue, and red spheres represent Ni, Mn, and H atoms, respectively. The gray spheres represent Ni atoms. Here, diffusion occurs from an octahedral site adjacent to two Mn atoms to an octahedral site adjacent to one Mn atom. At the transition state, one of the three neighboring host metal atoms is Mn. d Phonon dispersion of hydrogen atom occupying octahedral site in Ni calculated using DP and DFT. e Phonon dispersion of hydrogen atom occupying octahedral site in Ni–25.0 at.% Mn calculated using DP and DFT. In d and e, the structure corresponds to the stable configuration in which a single Mn atom is adjacent to the hydrogen, as shown on the leftmost side of c.

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