Title:
Simulation and modeling of the powder diffraction pattern from nanoparticles: studying the influence of surface strain

Simple item page
dc.contributor.advisor Snyder, Robert L.
dc.contributor.advisor Li, Mo
dc.contributor.advisor Scardi, Paolo
dc.contributor.author Beyerlein, Kenneth Roy en_US
dc.contributor.committeeMember Leoni, Matteo
dc.contributor.committeeMember Wang, Zhong L.
dc.contributor.committeeMember Wilkinson, Angus
dc.contributor.department Materials Science and Engineering en_US
dc.date.accessioned 2011-09-22T17:51:52Z
dc.date.available 2011-09-22T17:51:52Z
dc.date.issued 2011-07-07 en_US
dc.description.abstract Accurate statistical characterization of nanomaterials is crucial for their use in emerging technologies. This work investigates how different structural characteristics of metal nanoparticles influence the line profiles of the corresponding powder diffraction pattern. The effects of crystallite size, shape, lattice dynamics, and surface strain are all systematically studied in terms of their impact on the line profiles. The studied patterns are simulated from atomistic models of nanoparticles via the Debye function. This approach allows for the existing theories of diffraction to be tested, and extended, in an effort to improve the characterization of small crystallites. It also begins to allow for the incorporation of atomistic simulations into the field of diffraction. Molecular dynamics simulations are shown to be effective in generating realistic structural models and dynamics of an atomic system, and are then used to study the observed features in the powder diffraction pattern. Furthermore, the characterization of a sample of shape controlled Pt nanoparticles is carried out through the use of a developed Debye function analysis routine in an effort to determine the predominant particle shape. The results of this modeling are shown to be in good agreement with complementary characterization methods, like transmission electron microscopy and cyclic voltammetry. en_US
dc.description.degree Ph.D. en_US
dc.identifier.uri http://hdl.handle.net/1853/41211
dc.publisher Georgia Institute of Technology en_US
dc.subject Nanoparticles en_US
dc.subject Molecular dynamics en_US
dc.subject Line profile analysis en_US
dc.subject X-ray diffraction en_US
dc.subject Materials characterization en_US
dc.subject.lcsh Nanoparticles
dc.subject.lcsh X-rays Diffraction
dc.subject.lcsh Strain theory (Chemistry)
dc.subject.lcsh Surfaces
dc.subject.lcsh Powders Optical properties
dc.title Simulation and modeling of the powder diffraction pattern from nanoparticles: studying the influence of surface strain en_US
dc.type Text
dc.type.genre Dissertation
dspace.entity.type Publication
local.contributor.advisor Li, Mo
local.contributor.corporatename School of Materials Science and Engineering
local.contributor.corporatename College of Engineering
relation.isAdvisorOfPublication f6eb5de2-3494-4d90-99c0-798aca000b78
relation.isOrgUnitOfPublication 21b5a45b-0b8a-4b69-a36b-6556f8426a35
relation.isOrgUnitOfPublication 7c022d60-21d5-497c-b552-95e489a06569
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
beyerlein_kenneth_r_201108_phd.pdf
Size:
14.51 MB
Format:
Adobe Portable Document Format
Description:
Download
Collections
Theses and Dissertations