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Ab-Initio And Empirical Simulations Of Aluminum And Copper Metal, William Wolfs
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 …
Synthesis And High-Pressure Structural Studies Of Aux2 (X= Al, Ga, In) Compounds, Jason Lee Baker
Synthesis And High-Pressure Structural Studies Of Aux2 (X= Al, Ga, In) Compounds, Jason Lee Baker
UNLV Theses, Dissertations, Professional Papers, and Capstones
Three intermetallic compounds, AuX2 (X = Al, Ga, In), were synthesized by arc-melting proper stoichiometric ratios of high purity Au, Al, Ga, and In. They were found to be single-phase in the CaF2 type Fm3m crystalline structure. Interest in these particular intermetallic materials is due to intriguing pressure-induced behavior such as electronic topological transitions (ETTs), and structural phase transitions as well as their use in a variety of practical applications such as a solar spectral absorber and in electronic circuitry. In this study, the high-pressure structure of these materials was studied using high resolution synchrotron x-ray diffraction (XRD) …
Phonon Density Of States Of Iron Solid Solutions At Ambient And High Pressures Using Nuclear Inelastic X-Ray Scattering (Nrixs), Samantha L. Combs, Elizabeth A. Tanis, Malcolm Nicol
Phonon Density Of States Of Iron Solid Solutions At Ambient And High Pressures Using Nuclear Inelastic X-Ray Scattering (Nrixs), Samantha L. Combs, Elizabeth A. Tanis, Malcolm Nicol
Undergraduate Research Opportunities Program (UROP)
Nuclear resonant inelastic x-ray scattering (NRIXS) of synchrotron radiation uses the energy transferred during the inelastic nuclear absorption of photons to determine phonon density of states for solid Mössbauer isotopes. This type of experiment can be conducted at ambient and high pressures with the use of a diamond anvil cell (DAC) and a rhenium gasket. Here, we are concerned with the phonon DOS of α-FePt 10% at pressures up to 30 GPa, as well as FeAl 4.3%, 6.4%, and 27.1% at ambient pressures. The iron samples used are doped in order to increase the pressure at which the alpha to …