A comparison of hydrogen diffusivities in Pd and CuPd alloys using density functional theory

@inproceedings{Kamakoti2003ACO,
  title={A comparison of hydrogen diffusivities in Pd and CuPd alloys using density functional theory},
  author={Preeti Kamakoti and David S. Sholl},
  year={2003}
}
Plane wave density functional theory (DFT) is used to examine the binding and diffusion of dilute interstitial H in pure Pd, disordered fcc Cu48Pd52, and ordered bcc Cu50Pd50. Once zero-point (ZP) corrections and lattice relaxations are taken into account, the diffusion activation energy for interstitial H in pure Pd is in quantitative agreement with experimental data. Our DFT results indicate that the diffusion activation energy for interstitial H in ordered bcc Cu50Pd50 is over an order of… CONTINUE READING

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