Computational studies of hydrogen in palladium

Robinson, IK

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.

Citation

Robinson, I. Computational studies of hydrogen in palladium. (Thesis). University of Salford

• Thesis Type: Thesis
• Deposit Date: Feb 15, 2018
• Publicly Available Date: Feb 15, 2018
• Award Date: Mar 1, 2015