Computational studies of hydrogen in palladium

Robinson, IK 2015, Computational studies of hydrogen in palladium , PhD thesis, University of Salford.

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Abstract

A series of Monte-Carlo investigations on the Palladium Hydrogen system are presented. It is demonstrated that a simple long-range concentration-dependent attractive force reproduces the form of the pressure-composition isotherms well. Short range pairwise repulsive forces reproduce much of the hydrogen ordering seen within the lattice. A suitable scaling between the long and short range forces has been found which appears to reproduce both the isotherms and the short-range ordering to a reasonable degree.

Programs have been written to generate virtual diffractograms in 1d and 2d in order to observe ordering in the simulations and inform those performing experimental diffraction studies.

Studies have been performed of the isotope dependence of absorption taking into account the differing zero point energies of the three hydrogen isotopes.

Item Type: Thesis (PhD)
Schools: Schools > School of Computing, Science and Engineering
Depositing User: A Johnson
Date Deposited: 15 Feb 2018 13:43
Last Modified: 15 Feb 2018 13:43
URI: http://usir.salford.ac.uk/id/eprint/45237

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