Research Information
- O.U.R. Research Program: Undergraduate Research Opportunity Program (UROP)
- Major(s): Biochemistry
- Anticipated graduation year: Spring 2022
- Title: Self-Diffusion of Nitrogen in 3-D Silicon Nitride
- Faculty Research Mentor: Peter Kroll, Ph.D.
- Faculty Academic Department: Chemistry and Biochemistry
Abstract
Silicon nitride ceramics are highly sought after for their thermodynamic stability at high temperatures and their applications under harsh conditions. The chemistry of intergranular films (IGFs) between individual grains determines various properties of these ceramics including strength, toughness, and oxidation resistance. Through the use of molecular dynamic simulations, we will be able to see the self-diffusion of Si and N in models of poly-crystalline Si3N4 at different temperatures. Five different potentials will be compared, each which determine the strength of the bonds between Si and N. The goal of these molecular dynamic simulations is to acquire a mean square displacement (MSD) and relate it to a diffusion coefficient D. By calculating the diffusion coefficient, we will be able to use its temperature dependency and find activation energies for the dominant migration processes. The activation energies for each of the five different potentials were extracted for the temperature ranges of 4000 K to 5000 K. Parameters we intend to change in the simulations over time are temperature, density of the silicon nitride, and bond strength potentials. Future research includes exploring the diffusion of silicon nitride in complex nano-carbon systems.