About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
Constructing Defect Phase Diagrams from Ab Initio Calculations and CALPHAD Concepts |
Author(s) |
Jing Yang, Mira Todorova, Tilmann Hickel, Joerg Neugebauer |
On-Site Speaker (Planned) |
Joerg Neugebauer |
Abstract Scope |
Recent progress in experimental atomic-scale characterization techniques allows to study the local chemical composition at individual defects such as interfaces, grain boundaries, dislocations or surfaces. These experiments show a surprisingly rich set of structural and chemical phenomena, going well beyond simple Gibbs isotherms. To understand and eventually utilize the large number of possible defect structures, phases and phase transitions the construction and utilization of defect phase diagrams becomes mandatory. In the presentation we will show how a combination of techniques originally developed for ab initio surface phase diagrams can be combined with CALPHAD concepts to construct such diagrams. The opportunities and the insights that can be gained will be discussed for several defect types and materials systems. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, |