Condensed Matter Physics Commons^™

Applied Symmetry For Crystal Structure Prediction, Scott William Fredericks

UNLV Theses, Dissertations, Professional Papers, and Capstones

This thesis presents an original open-source Python package called PyXtal (pronounced "pi-crystal") that generates random symmetric crystal structures for use in crystal structure prediction (CSP). The primary advantage of PyXtal over existing structure generation tools is its unique symmetrization method. For molecular structures, PyXtal uses an original algorithm to determine the compatibility of molecular point group symmetry with Wyckoff site symmetry. This allows the molecules in generated structures to occupy special Wyckoff positions without breaking the structure's symmetry. This is a new feature which increases the space of search-able structures and in turn improves CSP performance.

It is shown that …

Nuclear Magnetic Resonance Characterization Of Dynamics In Novel Electrochemical Materials, Christopher T. Mallia

Theses and Dissertations

As our daily use of electronics and electronic technology grows, so does the societal need for sustainable, renewable and portable electrical power. To this end, materials of interest in the electrochemical world are needed to advance the frontier of battery science and energy storage technologies so that a safer, more efficient and reliable electrical future can be realized. This work focuses on characterization of materials primarily of interest for use as electrolytes in rechargeable Lithium-Ion Batteries (LIBs). Despite their extraordinary power, LIB application in certain fields, such as in electric vehicles, has been limited due to performance and safety concerns. …