Materials Science and Engineering Commons^™

An Ab-Initio Study Of The Elastic Properties Of Important Group Iv Diborides At High Temperatures, Manny Gonzales

Open Access Theses & Dissertations

Presented is an ab-initio Molecular Dynamics (MD) study, employing the Density Functional Theory (DFT), of the lattice parameter, thermal expansion coefficients and elastic constants of ZrB₂, TiB₂ and HfB₂ as a function of temperature. The MD trajectories provide the equilibrium lattice parameters at finite temperatures, and the gradient of the energy from these equilibrium solutions is then used to calculate the components of the stiffness tensor. The results for ZrB₂ are shown to agree well with reported experimental results for the lattice parameters and elastic constants as a function of temperature.

Spectroscopic Study Of The Inhibition Of Calcium Oxalate Calculi By Larrea Tridentata, Luis Alonso Pinales

Open Access Theses & Dissertations

The causes of urolithiasis include such influences as diet, metabolic disorders, and genetic factors which have been documented as sources that aggravate urinary calculi depositions and aggregations, and, implicitly, as causes of urolithiasis. This study endeavors to detail the scientific mechanisms involved in calcium oxalate calculi formation, and, more importantly, their inhibition under growth conditions imposed by the traditional medicinal approach using the herbal extract, Larrea tridentata. The calculi were synthesized without and with Larrea tridentata infusion by employing the single diffusion gel technique. A visible decrease in calcium oxalate crystal growth with increasing amounts of Larrea tridentata herbal infusion …

Computational Modeling Studies Of The Structures And Properties Of Organotin(Iv) And Stannyl-Thioether Systems With Comparisons To X-Ray Crystallography, Michelle R. Stem Joseph

Open Access Theses & Dissertations

Controlling the toxic effects of organotin(IV) compounds involves engineering the structure of the molecules to optimize their properties. Molecular engineering, coupled with improved capabilities to generate reliable computational optimization models (COMs), will enable researchers to have greater success at harnessing the highly specific cytotoxicity of organotins. For example, as the thio_n ligand phenyl groups were replaced with Cl atoms, the S-Sn intramolecularity was strengthened, the bond distance decreased, and the stannyl tetrahedral structure was deformed from its triphenyl conformation. With each substitution, conformation deformations lowered the damaging bioactivity levels of thio_n. Bonding various ligands to organotin(IV) compounds …

Experimental Study Of The Response Of Semiconductor Detectors For Edxrf Analysis., Sunil Kumar Valaparla

Open Access Theses & Dissertations

This present work relates to the study and characterization of the response function of an energy-dispersive x-ray spectrometer. The problems of energy, efficiency and resolution calibration of the system operating in the energy (5-60 keV) range are discussed. We present the operation characteristics of the portable pyro-electric x-ray generator (COOL-X) and the application of the calibrated response spectrum in the elemental analysis using X-ray Fluorescence (XRF).

We study the response of the Si(Li)-Pin XR-100CR semiconductor detector to low energy photons. The photopeak efficiency was determined experimentally by using radioisotopes and compared against a theoretical efficiency curve. The efficiency for gamma …