Katie Varela, Brigham Young University
Diffusion of atoms through materials is important for a number of material processes, such as air purification, fuel cells, and material behavior. The interfaces between crystals, also known as grain boundaries, are considered to be rapid diffusion pathways through a material. To better understand how these grain boundaries affect diffusion in a material, we simulate diffusion in a variety of atomic structures. The goal is to correlate the diffusivity with other properties of the grain boundaries, such as their energy.