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| Nudged Elastic Band módszer× | Fázismező-modellalkotás× | |
|---|---|---|
| Tudományterület | Anyagtudomány | Anyagtudomány |
| Módszercsalád | Process / pipeline | Process / pipeline |
| Keletkezés éve≠ | 1998 | 1958 |
| Megalkotó≠ | Hannes Jónsson | John W. Cahn |
| Típus≠ | Optimization method | Simulation method |
| Alapmű≠ | Jonsson, H., Mills, G., & Jacobsen, K. W. (1998). Nudged elastic band method for finding minimum energy paths of transitions. Classical and Quantum Dynamics in Condensed Phase Simulations. World Scientific. link ↗ | Cahn, J. W. (1958). Free energy of a nonuniform system: Interfacial free energy. The Journal of Chemical Physics, 28(2), 258-267. DOI ↗ |
| Alternatív nevek≠ | NEB, elastic band method, transition-path finding | phase-field method, diffuse interface method |
| Kapcsolódó | 3 | 3 |
| Összefoglaló≠ | The Nudged Elastic Band (NEB) method is a computational technique for finding minimum-energy transition paths between stable atomic configurations and estimating activation barriers. Developed by Jónsson, Mills, and Jacobsen in 1998, NEB connects initial and final states with a chain of images (configurations) held together by artificial springs, then optimizes the chain to trace a reaction pathway. The climbing-image variant, introduced by Henkelman in 2000, further refines the saddle point. NEB is the standard tool in materials science and chemistry for modeling diffusion, defect formation, and chemical reactions at the atomic scale. | Phase-Field Modeling (PFM) is a continuum computational method for simulating microstructure evolution, phase transitions, and interfacial dynamics without explicitly tracking moving boundaries. Developed from Cahn-Ginzburg-Landau theory in the 1950s, PFM represents distinct phases through continuous order parameters that vary smoothly over diffuse interfaces. This approach elegantly handles topological changes (nucleation, coalescence, pinch-off), complex interface geometries, and strongly coupled multiphysics. It is the dominant method for studying dendritic growth, spinodal decomposition, grain evolution, and reactive transport in materials science. |
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