About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
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Computational Thermodynamics and Kinetics
|
Presentation Title |
An Efficient and Accurate Linear Spline Interpolation Method of Implementing CALPHAD Thermodynamics in Phase Field Models |
Author(s) |
Kartikey Joshi, Siu Sin Jerry Quek, Yingzhi Zeng, David T. Wu |
On-Site Speaker (Planned) |
Siu Sin Jerry Quek |
Abstract Scope |
In phase field models for phase transformations in alloys, the composition and temperature dependent Gibbs free energy Gp(xip,xjp…,T) of constituent phases are commonly expressed in terms of auxiliary composition fields (xip), which denote the concentration of a particular solute (xi) in a constituent phase p, with the following constraints:
(1) xi= ∑p=1Nhpxip; (2) ∂Gp/∂xip=∂Gq/∂xiq,
where hp denotes the volume fraction of phase p at a point and (2) describes the condition for quasi-equilibrium between constituent phases p and q. In this work, we discretize the composition space with elements having linear shape function to express the free energy as linear function of composition, allowing us to obtain accurate solutions of the auxiliary composition fields (1) and (2) more efficiently than Redlich-Kister polynomials-based method. We also show via phase field simulations that the proposed approach is significantly more accurate than using a parabolic approximation of the free energy. |
Proceedings Inclusion? |
Planned: |
Keywords |
Phase Transformations, Computational Materials Science & Engineering, Modeling and Simulation |