Palladium is capable of storing a large atomic percent of hydrogen at room temperature and allows for hydrogen to diffuse with a high mobility. These unique properties make it an efficient storage medium for hydrogen and hydrogen isotopes, such as tritium, a byproduct of nuclear reaction. Palladium thus can be used for applications where fast diffusion and large storage density are important. Better understanding of molecular level phenomena such as hydride phase transformation in the metal and the effect of defects in the materials provides clues to designing metal hydrides that perform better. Atomic simulations are useful in the evaluation of palladium-hydrogen systems as changes in composition can be more easily explored than with experiments. In this paper, we present the palladium hydride potentials to investigate and identify the relevant physical mechanisms necessary to describe the absorption of hydrogen within a metal lattice.

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