About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
|
Hume-Rothery Symposium on First-Principles Materials Design
|
Presentation Title |
William Hume-Rothery Award Lecture: Ab initio Thermodynamics and Kinetics from Alloys to Complex Oxides |
Author(s) |
Gerbrand Ceder |
On-Site Speaker (Planned) |
Gerbrand Ceder |
Abstract Scope |
Any method for ab initio thermodynamics requires the combination of highly accurate energetics with the ability to integrate over the highly different timescales by which a system explores its degrees of freedom. The coarse-grained cluster expansion offers, in principle, such an approach to obtain thermodynamic information with the accuracy of ab-initio electronic structure methods. I will demonstrate the evolution of the cluster expansion and its current use in the design of highly complex, technologically relevant materials. With the design and property prediction of materials reaching unprecedented levels of success, I will argue how our focus needs to shift to applying ab-initio methods to understand and predict the synthesis of materials. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Energy Conversion and Storage, |