Condensed Matter Physics Commons^™

Response Of The Isothermal Mode Grüneisen Tensor Across Phase Boundaries, Jasmine K. Hinton

UNLV Theses, Dissertations, Professional Papers, and Capstones

The assumptions for the 1912 Grüneisen parameter are reviewed, particularly in the cases of anisotropy, high temperatures, and across phase boundaries. Two main case studies are shown: β-Sn, and Cd. The main techniques of this work involve resistively heated diamond anvil cells with both optical Raman spectroscopy and x-ray diffraction. It is found in Sn that the isothermal mode Grüneisen tensor along increasing isotherms diverges from the single-valued temperature aggregate at the onset of melt, and this is proposed to use as a method of exploring melt phase boundaries in other systems. This method is examined once again on another …

Stoichiometric Determination Of Hydride Materials At Extreme Conditions, Gregory Alexander Smith

UNLV Theses, Dissertations, Professional Papers, and Capstones

Hydrogen was predicted to be a high-temperature superconductor at near-megabar conditions in 1968,[1] but only recently was been experimentally observed.[2] This is due to the extraneous metrological constraint of requiring 5 megabars of pressure to stabilize. A more practical approach for synthesis of high-temperature superconductors has been pro-posed through the use of hydride compounds. Recently, a surge of rare earth hydrides have achieved critical superconducting transition temperatures (T_C ) close to room temperature.[3, 4, 5, 6] However, due to limitations of the necessary instrumentation to achieve megabar pressures, many techniques traditionally used to measure stoichiometry are unavailable.Three works presented in …

Ab-Initio And Empirical Simulations Of Aluminum And Copper Metal, William Wolfs

UNLV Theses, Dissertations, Professional Papers, and Capstones

In this work, I perform detailed calculations on the bulk and electronic properties of aluminum and copper metal. Originally, I was motivated by experimental work on the solidsolid phase changes in pure aluminum. These phase changes were well predicted by density functional theory(DFT) but difficult or impossible to predict using embedded atom method potentials(EAM). EAM potentials are in wide use to describe many properties of bulk materials, and it seemed worrying that something so basic as a phase change could not be predicted. I began running high precision calculations with DFT and compared the results to EAM potentials which had …

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 …

High-Pressure High-Temperature Exploration Of Phase Boundaries Using Raman Spectroscopy, Jasmine Kashmir Hinton

UNLV Theses, Dissertations, Professional Papers, and Capstones

Metastability of states can provide interesting properties that may not be readily accessible in a material’s ground state. Many materials show high levels of polymorphism, indicating a rich energy landscape and a potential for metastable states. Melt crystallization techniques provide a potential route to these states. We use a resistively heated diamond anvil cell (DAC) with fine control of a system’s pressure and temperature to explore these systems. Raman spectroscopy is used to track subtle structural changes across phase boundaries. Organic systems, such as glycine and aspirin, were our initial interest due to their high polymorphism and reported low melting …