Abstract

The palladium–hydrogen system has attracted a vast amount of research interest. Palladium’s ability to absorb hydrogen at room temperature is reversible, and therefore suitable for many applications, including fuel cells, hydrogen storage, and nuclear radiation adsorption. Alloying palladium with silver can increase its performance in many applications as well as substantially lowering the materials cost. Palladium silver alloys can offer increased H diffusivity and a less pronounced miscibility gap with much improved mechanical properties over pure palladium. However, the relative insolubility of hydrogen in silver necessitates proper alloying of Pd-Ag to obtain the best combination of properties. Atomic simulations are useful in the evaluation of palladium-silver hydride systems as changes in composition can be more easily explored than with experiments. In this work we introduce fully analytical Embedded Atom Method (EAM) potentials for the Pd-Ag-H system, with fewer fitting parameters than previously developed EAM models. The central atom method is used, without the need for time-consuming molecular dynamics simulations during the fitting procedure.

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