ORCID Identifier(s)

0000-0003-2324-5775

Graduation Semester and Year

2020

Language

English

Document Type

Thesis

Degree Name

Master of Science in Chemistry

Department

Chemistry and Biochemistry

First Advisor

Kwangho Nam

Second Advisor

Peter Kroll

Abstract

Silicon nitride and silicon carbonitride materials are versatile materials exhibiting useful properties at high temperatures and pressures. This study investigates the use of molecular dynamics simulations to determine the elastic properties of these materials. Elastic constants and moduli are determined for a series of crystalline and amorphous silicon nitride materials and amorphous silicon carbonitride materials employing Tersoff, Garofalini, and Marian-Gastreich two-body empirical potentials. Our results show that the Tersoff empirical potential is best suited of the three under study to elastic property determination. Results also show that the elastic behavior of silicon carbonitride is highly dependent on the morphology of carbon in the material. This study shows that there is a need for an empirical potential which accurately captures the elastic behavior of these materials at high temperature.

Keywords

Computational chemistry, Mechanical properties determination, Silicon nitride, Silicon carbonitride materials, Molecular dynamics, Empirical potentials

Disciplines

Chemistry | Physical Sciences and Mathematics

Comments

Degree granted by The University of Texas at Arlington

Included in

Chemistry Commons

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