About this Abstract |
Meeting |
2025 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
Understanding materials synthesis using the thermodynamics of interfacial reactions |
Author(s) |
Chris Bartel |
On-Site Speaker (Planned) |
Chris Bartel |
Abstract Scope |
High-throughput density functional theory (DFT) calculations have accelerated the rate at which solid-state materials can be screened for various properties of technological interest. To understand whether these hypothetical materials can be made in the lab, the current standard is to calculate their thermodynamic stability with respect to potential competing phases. While stability is an important metric, it does not determine if or how that material can be made in the lab. Whereas stability (at some set of conditions) is an intrinsic property of a material, synthesizability is not a similarly straightforward binary – it depends on experimental choices such as precursors, temperature, synthesis approach, etc. This talk will discuss recent efforts to capture the role of solid-solid interfaces in governing phase evolution during materials synthesis. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Thin Films and Interfaces |