Award Date

12-1-2021

Degree Type

Dissertation

Degree Name

Doctor of Philosophy (PhD)

Department

Physics and Astronomy

First Committee Member

Changfeng Chen

Second Committee Member

David Shelton

Third Committee Member

Andrew Cornelius

Fourth Committee Member

Paul Forster

Number of Pages

77

Abstract

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 been fit by as many different authors as I could find. Though originally motivated by phase changes, I realized that there had been no systematic work comparing basic material properties predicted by various EAM potentials. In essence, each author fit a potential for a particular problem and then published the potential for general use, but there were few if any guidelines on how to expect each potential to behave in general.

Thus this work. I have systematically examined the predictions for 11 EAM potentials for a number of bulk material properties, including stiffness, phase changes, thermal expansion, melting point and viscosity. This work may contribute to cross-validation efforts among those researchers using EAM and may also shed light upon where, and why, EAM potentials fail to perform as desired.

Keywords

Aluminum; Copper; Density Functional Theory; Embedded Atom Method; LAMMPS; VASP

Disciplines

Condensed Matter Physics | Other Physics | Physics

File Format

pdf

File Size

1495 KB

Degree Grantor

University of Nevada, Las Vegas

Language

English

Rights

IN COPYRIGHT. For more information about this rights statement, please visit http://rightsstatements.org/vocab/InC/1.0/

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