Applications of density functional theory in materials science and engineering

Manuel Alvarado, University of Texas at El Paso


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.^

Subject Area

Chemistry, Physical|Physics, Condensed Matter|Engineering, Materials Science

Recommended Citation

Alvarado, Manuel, "Applications of density functional theory in materials science and engineering" (2012). ETD Collection for University of Texas, El Paso. AAI3525722.