Item Details

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

Rush Jr., Larry Edward (author)

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

title

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

type

Thesis