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In terms of practical utility, hydrogen (H) is most often associated with palladium (Pd) because of the widespread use of this metal as a membrane which provides a convenient method of purification of H [1]. Pd alloys (particularly of Pd-Ag alloy) are widely employed rather than pure Pd as a material for the construction of diffusion membranes. This is because the pure Pd membranes are deformed greatly after numerous cycles of absorption and desorption of H [2]. The zero-point motion, absorption energies and diffusion process (paths and barriers) of hydrogen in pure Pd and Pd-Ag alloys will be studied by the periodical density functional theory (DFT) [3].

Recently, a paper "Hydrogen absorption and diffusion in palladium-silver alloys by density functional theory" has been accepted by Phys. Rev. B [4]. Another paper is in preparation [5]. (it is about electronic structure (density of states) of Pd-alloys.)

If time allows, Modified Embedded-Atom Method (MEAM) [6] interactions will be used to simulate large systems over long timescales.

References:

1. "The Palladium Hydrogen System", edited by F.A. Lewis, (Academic Press Inc, 1967)
2. "Hydrogen in Metals I, II", edited by G. Alefeld and Jolkl, Topics in Applied Physics Vol. 28, 29 (Springer, Berlin, 1978).
3. Software Packages: VASP, ADF-BAND and AnharmND. VASP is pseudo-potential plane-wave basis set based, with periodic boundary conditions. BAND uses slater-type orbitals (STOs)/numerical orbitals basis sets. The AnharmND package can solve the time-independent vibrational Schrodinger equation based on the potential energy surface (PES).
4. Ke and G.J. Kramer "Hydrogen absorption and diffusion in palladium-silver alloys by density functional theory", Phys. Rev. B (accepted for publication)
5. Ke and G.J. Kramer, Phys. Rev. B (manuscript in preparation)
6. P. van Beurden and G.J. Kramer, Phys. Rev. B 64, 165106 (2001); M.I. Baskes, Phys. Rev. B 46, 2727 (1992); M.S. Daw and M.I. Baskes, Phys. Rev. Lett. 50, 1285 (1983); and M.S. Daw and M.I. Baskes, Phys. Rev. B 29, 6443 (1984)
7. Kress. G. and Furthmuller, Phys Rev. B. 54, 11169 (1996)

These pages are maintained by Bouke Bunnik (B.S.Bunnik@tue.nl). Comments and suggestions are welcome.