Short Order and Hydrogen Transport in Amorphous Palladium Materials

Molecular dynamics simulation was used for investigating hydrogen migration in Pd-Si alloy at a temperature T = 300 K. The strong affect of hydrogen dynamics and its defects creation to structure of palladium matrix is stated. The partial radial distribution function calculation for silicon specifies a preferable arrangement of silicon atoms relative to each other in the second coordination sphere. Model calculations have shown that not only silicon atoms can affect hydrogen mobility. Hydrogen itself also can significantly change the diffusion of the other components in the alloy.