|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Thermodynamics and Kinetics
||Towards Accurate First Principles Energetics in Transition Metal Compounds
||Yi Xia, Liang Li, Maria Chan
|On-Site Speaker (Planned)
Transition metal compounds are ubiquitous in a wide variety of applications including energy storage, catalysis, and thermal management. Obtaining accurate energetics on transition metal compounds is particularly challenging using density functional theory (DFT), despite its being one of the most common tools for predictive modeling of materials. In this talk, we will discuss several approaches towards uncertainty quantification and accuracy improvements in energetics prediction in DFT and beyond, using as examples phase stability of polymorphs, and energetics of surface reactions.
||Planned: Supplemental Proceedings volume