An explicit integration approach for predicting the microstructures of multicomponent alloys

Takumi Morino; Machiko Ode; Shoichi Hirosawa

doi:10.1038/s41467-025-61246-7

論文 An explicit integration approach for predicting the microstructures of multicomponent alloys

Takumi Morino ; Machiko Ode ; Shoichi Hirosawa

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Takumi Morino, Machiko Ode, Shoichi Hirosawa. An explicit integration approach for predicting the microstructures of multicomponent alloys. Nature Communications. 2025, 16 (1), 6504. https://doi.org/10.1038/s41467-025-61246-7

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(abstract)

Advancing materials science requires understanding and controlling microstructure formation in multicomponent, multiphase materials. The phase-field method coupled with CALPHAD free energy data is promising but faces computational challenges, particularly for multicomponent systems, due to two limiting conditions: the equal diffusion potential and internal equilibrium conditions. A previously developed direct CALPHAD coupling (DCC) model addressed the first condition but became unstable with many components. For the second condition, no explicit computational method existed for ordered phases with multiple sublattices. This study redefined the two conditions into a single function based on thermodynamics and incorporated it into the phase-field model as an explicit function. The new model efficiently handles up to 20 components within one minute, enabling microstructure predictions for complex materials.

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