About this Abstract |
Meeting |
2022 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
Phase-field Model of Solid Stoichiometric Compounds and Solution Phases |
Author(s) |
Yanzhou Ji, Long-Qing Chen |
On-Site Speaker (Planned) |
Yanzhou Ji |
Abstract Scope |
Phase-field modeling of stoichiometric phases is a long-standing issue since the chemical potential of a stoichiometric compound only exists at the stoichiometry points. Parabolic approximations to the chemical potential of stoichiometric compounds usually lead to thermodynamic inconsistency, difficulty in parameterization, and numerical problems. Here we develop a phase-field model for predicting microstructure evolution involving simultaneous solid stoichiometric and solution phases. We demonstrate its application using a well-known example of precipitation of stoichiometric è’ precipitates in a solid solution matrix. The proposed framework should be applicable to other common processes such as crystallization of stoichiometric compounds, vapor-phase deposition of stoichiometric thin films or two-dimensional materials, oxidation of alloys, electrochemical deposition, interfacial reactions, etc. |
Proceedings Inclusion? |
Planned: |
Keywords |
Modeling and Simulation, Computational Materials Science & Engineering, Phase Transformations |