Final Defense: Chukwuma Ezenwata

Event Date: July 10, 2024
Time: 10am
Location: DLR 221 or via WebEx
Priority: No
School or Program: Materials Engineering
College Calendar: Show

"Abinito Calculations of High-Pressure Properties of Ceramic Materials" 

Chukwuma  Ezenwata, MSE PhD Candidate 

Advisor: Professor Alejandro H. Strachan

WebEx Link


Electronic structure calculations, specifically plane wave Density functional theory (DFT) in conjunction with data science resources on the nanoHUB platform, are a power tool for the study of materials at extreme conditions. nanoHUB’s resources for FAIR (Findable, Accessible, Interoperable and Reproducible) data and workflows accelerate research and sharing of results. With these combined resources we studied the high-pressure properties and stability of various ceramic materials, such as the polytypes of silicon carbides (SiC).
Silicon carbides are of interest for their exceptional mechanical strength, thermal stability and chemical resistance making them attractive for applications at extreme conditions. To understand the temperature- and pressure-induced phase transitions we studied the electronic structure, phonon dispersion, and elastic constants of major synthesizable SiC polytypes as a function of pressure. In addition, we report on the elastic constants as a function of pressure for the main polymorphs. The DFT workflow are published online, not only enhances the reproducibility of the findings, but can also accelerates the discovery and development of new material properties.

2024-07-10 10:00:00 2024-07-10 11:00:00 America/Indiana/Indianapolis Final Defense: Chukwuma Ezenwata DLR 221 or via WebEx