First-Principles Phase-Field Modeling
| Autor: | Jin, Jaehyeok, Reichman, David R. |
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| Rok vydání: | 2024 |
| Předmět: | |
| Druh dokumentu: | Working Paper |
| Popis: | Phase-field methods offer a versatile computational framework for simulating large-scale microstructure evolution. However, the applicability and predictability of phase-field models are inherently limited by their ad hoc nature, and there is currently no bottom-up theory available that enables truly first-principles predictive modeling of large-scale non-equilibrium processes. Here, we present a bottom-up framework that provides a route to the construction of mesoscopic phase-field models entirely based on atomistic information. By introducing a molecular coarse-grained system as an intermediate step, we demonstrate the approach on the example of ice nucleation dynamics, with a spatiotemporal scale-up of nearly $10^8$ times compared to the microscopic model. Our framework offers a unique approach for incorporating atomistic details into mesoscopic models, systematically bridging the gap between microscopic particle-based simulations and field-theoretic models. Comment: 6 pages, 4 figures, see ancillary file for Supplemental Material |
| Databáze: | arXiv |
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