An explicit integration approach for predicting the microstructures of multicomponent alloys
Abstract Predicting the complex microstructures of practical materials has been a longstanding goal since Gibbs’s pioneering work on predictions for equilibrium of heterogeneous systems. The most promising approach for achieving this goal is integrating Calculation of Phase Diagrams (CALPHAD) with p...
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2025-07-01
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| Series: | Nature Communications |
| Online Access: | https://doi.org/10.1038/s41467-025-61246-7 |
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| _version_ | 1849235149342900224 |
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| author | Takumi Morino Machiko Ode Shoichi Hirosawa |
| author_facet | Takumi Morino Machiko Ode Shoichi Hirosawa |
| author_sort | Takumi Morino |
| collection | DOAJ |
| description | Abstract Predicting the complex microstructures of practical materials has been a longstanding goal since Gibbs’s pioneering work on predictions for equilibrium of heterogeneous systems. The most promising approach for achieving this goal is integrating Calculation of Phase Diagrams (CALPHAD) with phase-field models. This CALPHAD-coupled phase-field model requires two Gibbs free energy minimisation conditions: equal diffusion potential and internal equilibrium, both grounded in the second law of thermodynamics. However, as implicit functions, these minimisation conditions suffer from the curse of dimensionality when applied to multicomponent systems, which imposes significant constraints on simulation capabilities. Here we propose an approach that incorporates the equal diffusion potential and internal equilibrium conditions into a single explicit function in phase-field equations. In simulations across various practical materials, our model achieved equal diffusion and internal equilibrium conditions. Furthermore, it overcame dimensionality limitations, enabling computations for systems with up to 20 components. Thus, the proposed approach proves highly versatile and efficient, supporting a wide range of practical applications. |
| format | Article |
| id | doaj-art-97b2218132fa461db6797d0bc115d84c |
| institution | Kabale University |
| issn | 2041-1723 |
| language | English |
| publishDate | 2025-07-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Nature Communications |
| spelling | doaj-art-97b2218132fa461db6797d0bc115d84c2025-08-20T04:02:54ZengNature PortfolioNature Communications2041-17232025-07-011611910.1038/s41467-025-61246-7An explicit integration approach for predicting the microstructures of multicomponent alloysTakumi Morino0Machiko Ode1Shoichi Hirosawa2Yokohama National UniversityNational Institute for Materials ScienceDepartment of Mechanical Engineering and Materials Science, Yokohama National UniversityAbstract Predicting the complex microstructures of practical materials has been a longstanding goal since Gibbs’s pioneering work on predictions for equilibrium of heterogeneous systems. The most promising approach for achieving this goal is integrating Calculation of Phase Diagrams (CALPHAD) with phase-field models. This CALPHAD-coupled phase-field model requires two Gibbs free energy minimisation conditions: equal diffusion potential and internal equilibrium, both grounded in the second law of thermodynamics. However, as implicit functions, these minimisation conditions suffer from the curse of dimensionality when applied to multicomponent systems, which imposes significant constraints on simulation capabilities. Here we propose an approach that incorporates the equal diffusion potential and internal equilibrium conditions into a single explicit function in phase-field equations. In simulations across various practical materials, our model achieved equal diffusion and internal equilibrium conditions. Furthermore, it overcame dimensionality limitations, enabling computations for systems with up to 20 components. Thus, the proposed approach proves highly versatile and efficient, supporting a wide range of practical applications.https://doi.org/10.1038/s41467-025-61246-7 |
| spellingShingle | Takumi Morino Machiko Ode Shoichi Hirosawa An explicit integration approach for predicting the microstructures of multicomponent alloys Nature Communications |
| title | An explicit integration approach for predicting the microstructures of multicomponent alloys |
| title_full | An explicit integration approach for predicting the microstructures of multicomponent alloys |
| title_fullStr | An explicit integration approach for predicting the microstructures of multicomponent alloys |
| title_full_unstemmed | An explicit integration approach for predicting the microstructures of multicomponent alloys |
| title_short | An explicit integration approach for predicting the microstructures of multicomponent alloys |
| title_sort | explicit integration approach for predicting the microstructures of multicomponent alloys |
| url | https://doi.org/10.1038/s41467-025-61246-7 |
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