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FIRST-PRINCIPLES INVESTIGATION OF ELECTRONIC PROPERTIES IN SODIUM-ION ELECTROLYTES FOR SOLID-STATE BATTERY MATERIALS

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title
FIRST-PRINCIPLES INVESTIGATION OF ELECTRONIC PROPERTIES IN SODIUM-ION ELECTROLYTES FOR SOLID-STATE BATTERY MATERIALS
author
Rush Jr., Larry Edward
abstract
This thesis mainly focuses on characterizing and understanding the electronic properties of sodium-ion electrolytes using first-principles calculations. The core of these calculations is built upon a functional understanding of the relationship between quantum mechanics and the crystalline geometries that contribute to unique properties of materials such as diffusion mechanisms of ions within solid-state materials, conductivity, and ground state structures. The goal of this body of work is to understand how this relationship can give us insight into materials that might have use in an emerging field within battery technology. Sodium-ion solid-state batteries are an auspicious technology because nature has provided us with widely distributed precursor materials in such a way that removes geopolitical constraints in its construction and distribution. This is extremely important to individuals (and a collection of individuals) who want to expedite the wide use of clean and renewable energy from a societal perspective. An example is Morocco's initiative to generate 52% of its total energy consumption from clean and renewable energy sources to eliminate dependencies on foreign countries to supply energy resources. Sodium-ion solid-state batteries are an inexpensive option for large-scale grid storage, so this could play a role in providing a cost-effective option for Morocco. The challenging part is to sift through the large chemical space of sodium-ion solid-state electrolytes to find optimal materials for battery technology, and that is what motivates this body of work.
subject
Algorithms
Electrochemistry
High-performance computing
Materials modeling
Sodium-ion electrolytes
Solid-state batteries
contributor
Holzwarth, Natalie A.W. (committee chair)
Guthold, Martin (committee member)
Ballard, Grey (committee member)
date
2017-06-15T08:36:08Z (accessioned)
2017-06-15T08:36:08Z (available)
2017 (issued)
degree
Physics (discipline)
identifier
http://hdl.handle.net/10339/82233 (uri)
language
en (iso)
publisher
Wake Forest University
type
Thesis

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