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
License
This work is licensed under a Creative Commons Attribution-NonCommercial-Share Alike 4.0 International License.
Recommended Citation
West, Timothy Aaron, "Investigation of Computational Determination of Elastic Properties for Silicon Nitride and Silicon Carbonitride Materials" (2020). Chemistry & Biochemistry Theses. 111.
https://mavmatrix.uta.edu/chemistry_theses/111
Comments
Degree granted by The University of Texas at Arlington