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Programs have been written to generate virtual diffractograms in 1d and 2d in order toobserve ordering in the simulations and inform those performing experimental diffractionstudies. Studies have been performed of the isotope dependence of absorption taking into accountthe differing zero point energies of the three hydrogen isotopes.","abstract_html":"A series of Monte-Carlo investigations on the Palladium Hydrogen system are presented.It is demonstrated that a simple long-range concentration-dependent attractiveforce reproduces the form of the pressure-composition isotherms well. Short rangepairwise 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 whichappears to reproduce both the isotherms and the short-range ordering to a reasonabledegree. Programs have been written to generate virtual diffractograms in 1d and 2d in order toobserve ordering in the simulations and inform those performing experimental diffractionstudies. Studies have been performed of the isotope dependence of absorption taking into accountthe differing zero point energies of the three hydrogen isotopes.","abstract_has_math":false,"creators":["Robinson, IK"],"institution":null,"degree_name":null,"degree_level":"Doctoral (Level 8)","degree_discipline":null,"degree_department":null,"school":null,"contributors":[],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2015,"date_issued":"2015","date_published":"2015","updated_at":"2026-07-24T04:26:30Z","subjects":[],"languages":["en"],"rights":[],"rights_urls":[],"identifier_entries":[{"key":"dc:identifier","label":"Identifier","values":["oai:salford-repository.worktribe.com:1384390"],"render_values":[{"text":"oai:salford-repository.worktribe.com:1384390","href":null,"code":true}]}]},"links":{"outbound_url":null,"outbound_label":null,"outbound_source":null},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor.sponsor","label":"Sponsor","values":["University of Salford"]},{"key":"dc:creator","label":"Author","values":["Robinson, IK"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2015-03-01"]},{"key":"dc:date.issued","label":"Date","values":["2015"]},{"key":"dc:relation.isreferencedby","label":"Dc Relation Isreferencedby","values":["https://salford-repository.worktribe.com/output/1384390"]},{"key":"dc:type","label":"Dc Type","values":["Thesis"]},{"key":"dc:type.qualificationlevel","label":"Dc Type Qualificationlevel","values":["Doctoral (Level 8)"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["en"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["oai:salford-repository.worktribe.com:1384390"]},{"key":"dc:identifier.uri","label":"Identifier URI","values":["https://salford-repository.worktribe.com/1384390/1/ThesisFinal.pdf"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["A series of Monte-Carlo investigations on the Palladium Hydrogen system are presented.It is demonstrated that a simple long-range concentration-dependent attractiveforce reproduces the form of the pressure-composition isotherms well. Short rangepairwise 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 whichappears to reproduce both the isotherms and the short-range ordering to a reasonabledegree. Programs have been written to generate virtual diffractograms in 1d and 2d in order toobserve ordering in the simulations and inform those performing experimental diffractionstudies. Studies have been performed of the isotope dependence of absorption taking into accountthe differing zero point energies of the three hydrogen isotopes."]},{"key":"dc:title","label":"Title","values":["Computational studies of hydrogen in palladium"]}]}],"canonical_facts":{"dc:contributor.sponsor":["University of Salford"],"dc:creator":["Robinson, IK"],"dc:date":["2015-03-01"],"dc:date.issued":["2015"],"dc:description.abstract":["A series of Monte-Carlo investigations on the Palladium Hydrogen system are presented.It is demonstrated that a simple long-range concentration-dependent attractiveforce reproduces the form of the pressure-composition isotherms well. Short rangepairwise 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 whichappears to reproduce both the isotherms and the short-range ordering to a reasonabledegree. Programs have been written to generate virtual diffractograms in 1d and 2d in order toobserve ordering in the simulations and inform those performing experimental diffractionstudies. Studies have been performed of the isotope dependence of absorption taking into accountthe differing zero point energies of the three hydrogen isotopes."],"dc:identifier":["oai:salford-repository.worktribe.com:1384390"],"dc:identifier.uri":["https://salford-repository.worktribe.com/1384390/1/ThesisFinal.pdf"],"dc:language":["en"],"dc:relation.isreferencedby":["https://salford-repository.worktribe.com/output/1384390"],"dc:title":["Computational studies of hydrogen in palladium"],"dc:type":["Thesis"],"dc:type.qualificationlevel":["Doctoral (Level 8)"]},"updated_at":"2026-07-24T04:26:30Z"}