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  4. A comparison of Redlich-Kister polynomial and cubic spline representations of the chemical potential in phase field computations
 
research article

A comparison of Redlich-Kister polynomial and cubic spline representations of the chemical potential in phase field computations

Teichert, Gregory H.
•
Gunda, N.S. Harsha
•
Rudraraju, Shiva
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2017
Computational Materials Science

Free energies play a central role in many descriptions of equilibrium and non-equilibrium properties of solids. Continuum partial differential equations (PDEs) of atomic transport, phase transformations and mechanics often rely on first and second derivatives of a free energy function. The stability, accuracy and robustness of numerical methods to solve these PDEs are sensitive to the particular functional representations of the free energy. In this communication we investigate the influence of different representations of thermodynamic data on phase field computations of diffusion and two-phase reactions in the solid state. First-principles statistical mechanics methods were used to generate realistic free energy data for HCP titanium with interstitially dissolved oxygen. While Redlich-Kister polynomials have formed the mainstay of thermodynamic descriptions of multi-component solids, they require high order terms to fit oscillations in chemical potentials around phase transitions. Here, we demonstrate that high fidelity fits to rapidly fluctuating free energy functions are obtained with spline functions. Spline functions that are many degrees lower than Redlich-Kister polynomials provide equal or superior fits to chemical potential data and, when used in phase field computations, result in solution times approaching an order of magnitude speed up relative to the use of Redlich-Kister polynomials.

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Type
research article
DOI
10.1016/j.commatsci.2016.11.024
Author(s)
Teichert, Gregory H.
Gunda, N.S. Harsha
Rudraraju, Shiva
Natarajan, Anirudh Raju  
Puchala, Brian
Garikipati, Krishna
Van der Ven, Anton
Date Issued

2017

Publisher

Elsevier

Published in
Computational Materials Science
Volume

128

Start page

127

End page

139

Subjects

Free energy

•

Spinodal decomposition

•

Phase transformation

Editorial or Peer reviewed

REVIEWED

Written at

OTHER

EPFL units
MADES  
Available on Infoscience
February 4, 2022
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/185168
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