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First-principle calculations are used to comparatively investigate solubility, diffusivity, and permeability of hydrogen at body-centered-cubic (BCC) PdCu, face-centered-cubic (FCC) PdCu, and FCC Pd. It is found that solubility of hydrogen at interstitial sites of PdCu and Pd is mainly differentiated by its binding energy and vibration frequency. Moreover, activation energy, instead of jump distance,...
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