Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 108, Issue -, Pages 283-292Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2015.03.003
Keywords
Phase-field; Thermodynamic coupling; Calphad; Microstructure simulation; Multicomponent; Multiphase
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Funding
- Deutsche Forschungsgemeinschaft (DFG) within the Cluster of Excellence Integrative Production Technology for High Wage Countries''
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Phase-field simulation of technical multicomponent and multiphase alloys requires an efficient coupling to thermodynamic databases. Sophisticated interpolation or extrapolation methods allow reducing the frequency of time-intensive thermodynamic (quasi-)equilibrium calculations as has been shown for the multi-binary extrapolation scheme which already has proved to be successful. This paper presents a new multi-ternary extrapolation scheme which better approximates solute redistribution for non-dilute alloys as compared to the multi-binary scheme. Furthermore, numerical problems like multi-binary miscibility gaps can be effectively avoided. The new multi-ternary scheme is derived from the general multicomponent quasi-equilibrium approach and contrasted to the simpler multi-binary redistribution scheme. A quantitative comparison of the two methods is presented for solidification in the ternary system Al-Cr-Ni. The application to a commercial Ni-base superalloy finally demonstrates the potential for simulating multiphase equilibria in composition regions, in which the multi-binary approximation often fails. (C) 2015 Elsevier B.V. All rights reserved.
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