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STUDYING HYDROGEN DIFFUSION IN PALLADIUM SILVER FILMS BY MOLECULAR DYNAMICS

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Abstract

The formation of Pd1–xAgx thin films from the gas phase on a silver substrate is simulated by molecular dynamics. The influence of coating composition on hydrogen diffusion in these films is studied by varying x from 0 to 0.5 with a step of 0.05. The hydrogen absorbed in the structures is mainly concentrated on the coating surfaces and at the film–substrate interface. The proportion of hydrogen in the bulk of the deposited layer increases together with the concentration of silver. The coefficient of hydrogen diffusion in the bulk of the film is calculated by introducing two potential barriers which act selectively on hydrogen atoms to prevent them from reaching the film boundaries. It is shown that the coefficient of hydrogen self-diffusion decreases and the average hydrogen absorption energy increases as silver content increases in the deposited layer.

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Funding

The reported study was funded by RFBR, project number  18-32-01059 mol_a.

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  1. Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia

    A. M. Igoshkin

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Igoshkin, A.M. STUDYING HYDROGEN DIFFUSION IN PALLADIUM SILVER FILMS BY MOLECULAR DYNAMICS. J Struct Chem 62, 1–8 (2021). https://doi.org/10.1134/S0022476621010017

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  • DOI: https://doi.org/10.1134/S0022476621010017

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