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

Physical chemistry|Condensed matter physics|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.