Fig. 5: Effect of Mn on hydrogen-diffusion activation energy in Ni. | Communications Materials

Fig. 5: Effect of Mn on hydrogen-diffusion activation energy in Ni.

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

Fig. 5

a Relationship between number of adjacent Mn atoms and hydrogen-diffusion activation energy in Ni–10.0 at.% Mn and Ni–25.0 at.% Mn. b Relationship between lattice constant and activation energy for zero adjacent Mn atoms. The trend obtained by varying the pure-Ni lattice constant is also shown for comparison. c, d Histograms of activation energies for Ni–10.0 at.% Mn and Ni–25.0 at.% Mn, respectively. The results in panels a–d were obtained from SQS models comprising 256 host metal atoms in a 4 × 4 × 4 supercell. The hydrogen-diffusion activation energy in pure Ni is indicated by dashed lines.

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