Phonon Dynamics of Alkali Metals in the HCP Lattice Structure

An Embedded-Atom-Method model that is successful at describing the vibrational properties of alkali metals in the BCC crystal structure is applied to the HCP structure. Phonon dispersion curves, density of states, and Debye temperatures are calculalated for Li, Na, K, Rb, and Cs. Comparison of BCC, FCC and HCP Debye temperatures show that BCC is the preferred structure at higher temperatures, which agrees with experiment

Embedded-Atom-Method Modeling of Alkali-Metal/Transition-Metal Interfaces

Understanding the thermal properties of materials is essential to using those materials for technological advancement which can benefit civilization. For example, it has been proposed that essential components of tokamaks, devices which perform fusion, be made out of tungsten with a thin layer of lithium on the surface. To that end, this thesis seeks to calculate the thermal properties of a layer of alkali atoms, like lithium and sodium, on tungsten and molybdenum substrates. We use an Embedded Atom Method (EAM) model to perform our calculations. This type of model has been widely used to describe the interaction between atoms of the same type (i.e., how two lithium atoms interact). There is also a standard prescription for building the interaction between two atoms of different types (i.e., how a lithium atom and a tungsten atom interact). However, we have discovered that the prescription fails when trying to describe the interaction of atoms with much different sizes. To remedy this, we explore several different types of models and compare their results

Effect of Liquid Electrolyte Soaking on the Interfacial Resistance of Li7La3Zr2O12 for All-Solid-State Lithium Batteries.

The impact of liquid electrolyte soaking on the interfacial resistance between the garnet-structured Li7La3Zr2O12 (LLZO) solid electrolyte and metallic lithium has been studied. Lithium carbonate (Li2CO3) formed by inadvertent exposure of LLZO to ambient conditions is generally known to increase interfacial impedance and decrease lithium wettability. Soaking LLZO powders and pellets in the electrolyte containing lithium tetrafluoroborate (LiBF4) shows a significantly reduced interfacial resistance and improved contact between lithium and LLZO. Raman spectroscopy, X-ray diffraction, and soft X-ray absorption spectroscopy reveal how Li2CO3 is continuously removed with increasing soaking time. On-line mass spectrometry and free energy calculations show how LiBF4 reacts with surface carbonate to form carbon dioxide. Using a very simple and scalable process that does not involve heat-treatment and expensive coating techniques, we show that the Li-LLZO interfacial resistance can be reduced by an order of magnitude

Driving-induced population trapping and linewidth narrowing via the quantum Zeno effect

We investigate the suppression of spontaneous emission from a driven three-level system embedded in an optical cavity via a manifestation of the quantum Zeno effect. Strong resonant coupling of the lower two levels to an external optical field results in a decrease of the exponential decay rate of the third upper level. We show that this effect has observable consequences in the form of emission spectra with subnatural linewidths, which should be measurable using, for example, quantum dot--cavity systems in currently obtainable parameter regimes. These results constitute a novel method to control an inherently irreversible and dissipative process, and may be useful in applications requiring the control of single photon arrival times and wavepacket extent