EAPSI: Study of Defect Water-Interactions in Lithium Silicate Ceramics

Rimsza Jessica M, Denton TX

Investigators

Abstract

Lithium silicate ceramics are a critical component of solid state batteries and fusion reactors in the energy sector. Lithium silicate ceramics contain a number of defects in their crystal structure, which can affect how the system interacts with water, though the precise nature of the relationship is unknown. Evaluation of the mechanism by which the defects in the lithium silicate ceramics interact with water will allow for the development of longer lasting materials in batteries and fusion reactors. Based on the complex structure of the lithium silicate ceramic computational methods will be employed to provide extensive atomic level information of the structures and how they evolve with time. The proposed research will be conducted in collaboration with Dr. Xiaotao Zu at the University of Electronic Science and Technology of China in Chengdu. Dr. Zu is an expert in the computational methods which will be employed to study the defect-water interactions in lithium silicate ceramics. First principles simulation methods will be applied to the simulation of lithium silicates to provide extensive atomistic and electronic information about the crystalline structures, including the effects of point and electronic defects on both bulk and electronic properties and in the presence of water. The identification of the mechanisms responsible for the changes in water diffusion in the region of the defects will provide insight into the role of water on any structural changes which occur in lithium silicate ceramics. The proposed work will provide a base of knowledge on lithium silicate ceramics that can then be extended to the investigation of defect structures in more complex crystalline multicomponent silicates, including the primary materials used in lithium batteries. This NSF EAPSI award supports the research of a U.S. graduate student and is funded in collaboration with the Chinese Ministry of Science and Technology.