Title:
An investigation of metastable electronic states in ab-initio simulations of mixed actinide ceramic oxide fuels

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dc.contributor.advisor Deo, Chaitanya S.
dc.contributor.author Lord, Adam en_US
dc.contributor.committeeMember Petrovic, Bojan
dc.contributor.committeeMember Rahnema, Farzad
dc.contributor.department Nuclear and Radiological Engineering en_US
dc.date.accessioned 2013-01-17T21:46:37Z
dc.date.available 2013-01-17T21:46:37Z
dc.date.issued 2012-11-13 en_US
dc.description.abstract First-principles calculations such as density functional theory (DFT) employ numerical approaches to solve the Schrodinger equation of a system. Standard functionals employed to determine the cohesive system energy, specifically the local density and generalized gradient approximations (LDA and GGA), underestimate the correlation of 5f electrons to their ions in AO₂ systems (A=U/Pu/Np). The standard correction, the "Hubbard +U," causes the multidimensional energy surface to develop a large number of local minima which do not correspond to the ground state (global minimum). Because all useful energy values derived from DFT calculations depend on small differences between relatively large cohesive energies, comparing systems wherein one or more of the samples are not in the ground state has the potential to introduce large errors. This work presents an analysis of the fundamental issues of metastable states in both pure and binary AO₂ systems, investigates novel methods of handling them, and describes why current literature approaches which appear to work well for the pure compounds are not well-suited for systems containing multiple actinide species. en_US
dc.description.degree MS en_US
dc.identifier.uri http://hdl.handle.net/1853/45840
dc.publisher Georgia Institute of Technology en_US
dc.subject VASP en_US
dc.subject Ground state en_US
dc.subject Metastable states en_US
dc.subject MOX en_US
dc.subject Uranium dioxide en_US
dc.subject First principles en_US
dc.subject Ab initio en_US
dc.subject.lcsh Actinide elements
dc.subject.lcsh Radioactive wastes
dc.subject.lcsh Multiscale modeling
dc.title An investigation of metastable electronic states in ab-initio simulations of mixed actinide ceramic oxide fuels en_US
dc.type Text
dc.type.genre Thesis
dspace.entity.type Publication
local.contributor.advisor Deo, Chaitanya S.
local.contributor.corporatename George W. Woodruff School of Mechanical Engineering
local.contributor.corporatename College of Engineering
relation.isAdvisorOfPublication e70a4cb9-5a0d-4c70-8cab-031b27668247
relation.isOrgUnitOfPublication c01ff908-c25f-439b-bf10-a074ed886bb7
relation.isOrgUnitOfPublication 7c022d60-21d5-497c-b552-95e489a06569
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