Fig. 2: DP accuracy for Ni–Mn random alloys and hydrogen solution in alloys. | Communications Materials

Fig. 2: DP accuracy for Ni–Mn random alloys and hydrogen solution in alloys.

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

Fig. 2

a Effect of Mn concentration on Ni lattice constant. b Relationship between atomic volume and energy in Ni and Ni–Mn alloys. In b, the energy reference is set to the energy at the equilibrium lattice constant of each system. c, d Accuracy of hydrogen-solution energies in Ni–12.5 at.% Mn and Ni–25.0 at.% Mn, respectively. For c and d, no hydrogen molecules are included in the DP training dataset; therefore, the reference energy is not that of an isolated hydrogen atom in a molecule but is, instead, set to the lowest calculated solution energy.

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