TY - JOUR
T1 - The effects of introducing elasticity using different interpolation schemes to the grand potential phase field model
AU - Simon, Pierre Clément A.
AU - Aagesen, Larry K.
AU - Motta, Arthur T.
AU - Tonks, Michael R.
N1 - Funding Information:
This work was funded in part by the Department of Energy Nuclear Energy Advanced Modeling and Simulation program. This manuscript has been authored in part by Battelle Energy Alliance, LLC under Contract No. DE-AC07-05ID14517 with the US Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a nonexclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes.
Funding Information:
The work is also supported by the DOE NEUP IRP project IRP-17-13708 “Development of a Mechanistic Hydride Behavior Model for Spent Fuel Cladding Storage and Transportation”.
Funding Information:
This research made use of the resources of the High Performance Computing Center at Idaho National Laboratory, which is supported by the Office of Nuclear Energy of the U.S. Department of Energy and the Nuclear Science User Facilities under Contract No. DE-AC07-05ID14517.
Funding Information:
This research made use of the resources of the High Performance Computing Center at Idaho National Laboratory, which is supported by the Office of Nuclear Energy of the U.S. Department of Energy and the Nuclear Science User Facilities under Contract No. DE-AC07-05ID14517. This work was funded in part by the Department of Energy Nuclear Energy Advanced Modeling and Simulation program. This manuscript has been authored in part by Battelle Energy Alliance, LLC under Contract No. DE-AC07-05ID14517 with the US Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a nonexclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The work is also supported by the DOE NEUP IRP project IRP-17-13708 ?Development of a Mechanistic Hydride Behavior Model for Spent Fuel Cladding Storage and Transportation?.
Publisher Copyright:
© 2020 Elsevier B.V.
PY - 2020/10
Y1 - 2020/10
N2 - Introducing elastic energy in the phase field method has been shown to influence interfacial energy, depending on the elastic interpolation scheme. This study investigates the impact of the elastic energy when using a grand potential-based phase field method, comparing the result of Khachaturyan's strain interpolation scheme (KHS) and Voight-Taylor's elastic energy interpolation scheme (VTS). The KHS model leads to a decrease in the interfacial energy, while the VTS model leads to an increase. The change in interfacial energy is greater with the VTS model than the KHS model, which suggests that the KHS model is more appropriate to limit the artificial impact of the elastic energy on the interfacial energy. When the contribution at the interface is not negligible, it is shown that both the microstructure evolution kinetics and the equilibrium microstructure can be influenced by the choice of the elastic scheme being used. In addition, this paper shows that the grand potential model might not be appropriate when the system requires the introduction of a composition-dependent term in the elastic energy contribution. This limitation is due to the need for an explicit and invertible relation between the total potential and the composition.
AB - Introducing elastic energy in the phase field method has been shown to influence interfacial energy, depending on the elastic interpolation scheme. This study investigates the impact of the elastic energy when using a grand potential-based phase field method, comparing the result of Khachaturyan's strain interpolation scheme (KHS) and Voight-Taylor's elastic energy interpolation scheme (VTS). The KHS model leads to a decrease in the interfacial energy, while the VTS model leads to an increase. The change in interfacial energy is greater with the VTS model than the KHS model, which suggests that the KHS model is more appropriate to limit the artificial impact of the elastic energy on the interfacial energy. When the contribution at the interface is not negligible, it is shown that both the microstructure evolution kinetics and the equilibrium microstructure can be influenced by the choice of the elastic scheme being used. In addition, this paper shows that the grand potential model might not be appropriate when the system requires the introduction of a composition-dependent term in the elastic energy contribution. This limitation is due to the need for an explicit and invertible relation between the total potential and the composition.
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U2 - 10.1016/j.commatsci.2020.109790
DO - 10.1016/j.commatsci.2020.109790
M3 - Article
AN - SCOPUS:85084952421
SN - 0927-0256
VL - 183
JO - Computational Materials Science
JF - Computational Materials Science
M1 - 109790
ER -