Abstract
A molecular dynamics investigation has been carried out to determine the nature of the influence of hydrogen on the physicochemical properties and the structure of iron in different states during hydrogenation. The introduction of hydrogen into the molecular dynamics model in the form of an effectively screened proton produced changes in the symmetry of the second peak splitting of the radial distribution function and led to the appearance of a supplementary structure in the energy distribution functions. The above-mentioned features are due to the abnormally high hydrogen diffusion in the iron matrix, leading to the appearance of a network of defects which are in dynamic equilibrium with the relaxation processes.
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