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• W2019099063 abstract "The vibrational states, absorption energies, and diffusions of H in Pd and ${mathrm{Pd}}_{1ensuremath{-}x}{mathrm{Ag}}_{x}(0<~x<~1)$ have been studied by first-principle calculations. All results compare favorably to experiment. The zero-point motion of H is important in the determination of the H site occupation, in the estimation of the diffusion barrier, and in the explanation of the reversed isotope effect. The interesting anomalous isotope effect is explored, and a diffusion mechanism is proposed for tritium. The preferred diffusion paths of H in Pd and ${mathrm{Pd}}_{1ensuremath{-}x}{mathrm{Ag}}_{x}$ are ``indirect'' paths. According to the absorption energies and diffusion barriers, H diffusion in Pd-Ag alloys should avoid the Ag-rich areas." @default.
• W2019099063 created "2016-06-24" @default.
• W2019099063 creator A5051177543 @default.
• W2019099063 creator A5064596234 @default.
• W2019099063 date "2002-11-27" @default.
• W2019099063 modified "2023-09-24" @default.
• W2019099063 title "Absorption and diffusion of hydrogen in palladium-silver alloys by density functional theory" @default.
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• W2019099063 doi "https://doi.org/10.1103/physrevb.66.184304" @default.
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