Date of Award
2012-01-01
Degree Name
Doctor of Philosophy
Department
Material Science and Engineering
Advisor(s)
Roy M. Arrowood
Abstract
Density Functional Theory (DFT) is a powerful tool that can be used to model various systems in materials science. Our research applies DFT to two problems of interest. First, an organic/inorganic complex dye system known as a Mayan pigment is modeled to determine chemical binding sites, verifying each model with physical data such as UV/Vis spectra. Preliminary studies on palygorskite-based mayan pigments (mayacrom blue, mayacrom purple) show excellent agreement with experimental studies when using a dimer dye geometry binding with tetrahedrally-coordinated aluminum impurity sites in palygorksite. This approach is applied to a sepiolite-based organic/inorganic dye system using thioindigo attached to a tetrahedral aluminum impurity site with an additional aluminum impurity site in close proximity to the binding site. As a second application of DFT, various grain orientations in β-Sn are modeled under imposed strains in order to calculate elastic properties of this system. These calculations are intended to clarify discrepancies in published, experimental crystal compliance values.
Language
en
Provenance
Received from ProQuest
Copyright Date
2012
File Size
58 pages
File Format
application/pdf
Rights Holder
Manuel Alvarado
Recommended Citation
Alvarado, Manuel, "Applications of Density Functional Theory in Materials Science and Engineering" (2012). Open Access Theses & Dissertations. 2028.
https://scholarworks.utep.edu/open_etd/2028
Included in
Materials Science and Engineering Commons, Mechanics of Materials Commons, Physical Chemistry Commons, Physics Commons