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dc.contributor.advisorBilge Yildiz and Ju Li.en_US
dc.contributor.authorYang, Ming, S.M. Massachusetts Institute of Technologyen_US
dc.contributor.otherMassachusetts Institute of Technology. Department of Nuclear Science and Engineering.en_US
dc.date.accessioned2018-08-22T14:28:28Z
dc.date.available2018-08-22T14:28:28Z
dc.date.copyright2016en_US
dc.date.issued2016en_US
dc.identifier.urihttp://hdl.handle.net/1721.1/117451
dc.descriptionThesis: S.M., Massachusetts Institute of Technology, Department of Nuclear Science and Engineering, 2016.en_US
dc.descriptionCataloged from student-submitted PDF version of thesis.en_US
dc.descriptionIncludes bibliographical references (pages 80-82).en_US
dc.description.abstractZirconium-based alloys, which have been employed as cladding materials in nuclear industry, pick up hydrogen during service because of corrosion in water. This is one of the degradation processes that challenge the safe operation of nuclear reactors. Composition of commercial zirconium-based alloys has been developed experimentally, aiming to improve corrosion and hydrogen resistance. The empirical testing process is costly, time-consuming and can provide little knowledge on the underlying mechanisms. In order to understand the critical step of hydrogen entering zirconium-based alloys, we study hydrogen migration in monoclinic zirconium dioxide (m-ZrO2 ), the oxide phase, which is present in the outer protective oxide layer contacting the cooling water. First principles calculations are casted to study hydrogen migration at atom-istic scale. All possible stable sites for hydrogen to take in the structure are determined based on energy minimization. Barriers and saddle point configurations of elemental diffusion paths are obtained using the nudged elastic band method. Each extended diffusion path can be constructed from these elemental migration steps ...en_US
dc.description.statementofresponsibilityby Ming Yang.en_US
dc.format.extent82 pagesen_US
dc.language.isoengen_US
dc.publisherMassachusetts Institute of Technologyen_US
dc.rightsMIT theses are protected by copyright. They may be viewed, downloaded, or printed from this source but further reproduction or distribution in any format is prohibited without written permission.en_US
dc.rights.urihttp://dspace.mit.edu/handle/1721.1/7582en_US
dc.subjectNuclear Science and Engineering.en_US
dc.titleHydrogen migration in monoclinic ZrO₂ and the effects of defects and dopants assessed by first-principles calculationsen_US
dc.title.alternativeHydrogen migration in monoclinic zirconium dioxide and the effects of defects and dopants assessed by first-principles calculationsen_US
dc.typeThesisen_US
dc.description.degreeS.M.en_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Nuclear Science and Engineering
dc.identifier.oclc1048403620en_US


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