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Phase Field Modeling of Thermotransport in Multicomponent Systems
Title
Phase Field Modeling of Thermotransport in Multicomponent Systems.
Creator
Bush, Joshua, Sohn, Yongho, Suryanarayana, Challapalli, Coffey, Kevin, University of Central Florida
Abstract / Description
Nuclear and gas turbine power plants, computer chips, and other devices and industries are running hotter than ever for longer than ever. With no apparent end to the trend, the potential arises for a phenomenon known as thermotransport to cause undesirable changes in these high temperature materials. The diffuse-interface method known as the phase-field model is a useful tool in the simulation and prediction of thermotransport driven microstructure evolution in materials. The objective of...
Show moreNuclear and gas turbine power plants, computer chips, and other devices and industries are running hotter than ever for longer than ever. With no apparent end to the trend, the potential arises for a phenomenon known as thermotransport to cause undesirable changes in these high temperature materials. The diffuse-interface method known as the phase-field model is a useful tool in the simulation and prediction of thermotransport driven microstructure evolution in materials. The objective of this work is to develop a phase-field model using practical and empirical properties of thermodynamics and kinetics for simulating the interdiffusion behavior and microstructural evolution of single and multiphase binary alloy system under composition and/or temperature gradients. Simulations are carried out using thermodynamics and kinetics of real systems, such as the U-Zr solid metallic fuel, with emphasis on the temperature dependencies of the kinetics governing diffusional interactions in single-phase systems and microstructural evolution in the presence of multiple driving forces in multi-phase systems.A phase field model is developed describing thermotransport in the ? phase of the U-Zr alloy, a candidate for advanced metallic nuclear fuels. The model is derived using thermodynamics extracted from the CALPHAD database and temperature dependent kinetic parameters associated with thermotransport from the literature. Emphasis is placed upon the importance of the heat of transport, Q*, and atomic mobility, ?. Temperature dependencies of each term are estimated from empirical data obtained directly from the literature, coupled with the textbook phenomenological formulae of each parameter. A solution is obtained via a finite volume approach with the aid of the FiPy(&)#174; partial differential equation solver. Results of the simulations are described based on individual flux contributions from the gradients of both composition and temperature, and are found to be remarkably similar to experimental results from the literature.In an additional effort the thermotransport behavior of a binary two-phase alloy is modeled, for the first time, via the phase-field method for a two-phase (? + ?) U-Zr system. The model is similarly built upon CALPHAD thermodynamics describing the ? and ? phases of the U-Zr system and thermotransport parameters for the ? phase from literature. A parametric investigation of how the heats of transport for U and Zr in the ? phase affect the redistribution is performed, and the interplay between system kinetics and thermodynamics are examined. Importantly, a strict control over the microstructure that is placed into the temperature gradient (at t=0) is used to eliminate the randomness associated with microstructural evolution from an initially unstable state, allowing an examination of exactly how the ? phase thermotransport parameters affect the redistribution behavior of the system. Results are compared to a control scenario in which the system evolves only in the presence of thermodynamic driving forces, and the kinetic parameters that are associated with thermotransport are negligible. In contrast to the single-phase simulations, in the presence of a large thermodynamic drive for phase transformation and stability, the constituent redistribution caused by the thermotransport effect is comparatively smaller.
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Date Issued
2012
Identifier
CFE0004363, ucf:49436
Format
Document (PDF)
PURL
http://purl.flvc.org/ucf/fd/CFE0004363