Journal
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
Volume 51, Issue -, Pages 334-343Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.calphad.2015.10.011
Keywords
CALPHAD; Phase field model; Finite element; Zirconium; Zirconium hydride
Categories
Funding
- Consortium for Advanced Simulation of Light Water Reactors
- Energy Innovation Hub for Modeling and Simulation of Nuclear Reactors under U.S. Department of Energy [DE-AC05-00OR22725]
Ask authors/readers for more resources
This paper presents a general method of incorporating CALPHAD-based free energies into a phase field model. While CALPHAD-based free energy descriptions provide realistic energetics of alloys, their formulations may pose numerical difficulties for phase field simulations. Specifically, the free energies of mixing for different phases may not necessarily be defined over the same concentration ranges, and their derivatives may exhibit highly nonlinear behavior. The method presented approximates the free energies of mixing using piecewise functions to eliminate the aforementioned characteristics while largely retaining the free energy values and the first and second derivative information, which affect the thermodynamic and kinetic behavior of the system. The method is verified by planar interface simulations of the alpha-zirconium/delta-hydride system. The phase fractions and compositions obtained from the phase field simulations are compared to the values calculated from the common tangent construction on the original free energies. The results indicate a high degree of accuracy. (C) 2015 Elsevier Ltd. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available