Chemical Expansion in Barium Zirconate

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dc.contributor.authorJedvik, Erik
dc.contributor.departmentChalmers tekniska högskola / Institutionen för teknisk fysiksv
dc.contributor.departmentChalmers University of Technology / Department of Applied Physicsen
dc.date.accessioned2019-07-03T13:35:17Z
dc.date.available2019-07-03T13:35:17Z
dc.date.issued2014
dc.description.abstractThe formation volume of several types of point defects in BaZrO3 has been investigated using DFT and represented in terms of a defect strain tensor. The ionic radius for the vacancy and the hydroxide ion are both found to be smaller than the oxygen ionic radius. The radius for the substitutional yttrium ion is found to agree very well with experimental values, as is the formation volume of 0.28 A3 per unit cell upon hydration. The strain tensor was found to be non-isotropic but diagonal for both the vacancy and the hydroxide ion while a combination of point defects caused shear strain. The strain tensor in a finite concentration is thus not a linear combination of the strain tensors for the individual defects in the dilute limit. The cubic perovskite structure of BaZrO3 was also found to be unstable in the LDA and the I4/mcm symmetry was found to exhibit a lower energy although the phonon spectrum still included some imaginary modes.
dc.identifier.urihttps://hdl.handle.net/20.500.12380/209409
dc.language.isoeng
dc.setspec.uppsokPhysicsChemistryMaths
dc.subjectGrundläggande vetenskaper
dc.subjectEnergi
dc.subjectFysik
dc.subjectHållbar utveckling
dc.subjectInnovation och entreprenörskap (nyttiggörande)
dc.subjectBasic Sciences
dc.subjectEnergy
dc.subjectPhysical Sciences
dc.subjectSustainable Development
dc.subjectInnovation & Entrepreneurship
dc.titleChemical Expansion in Barium Zirconate
dc.type.degreeExamensarbete för masterexamensv
dc.type.degreeMaster Thesisen
dc.type.uppsokH
local.programmeApplied physics (MPAPP), MSc
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