Phase-field modelling for atoms

04 January 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


The application of phase-field modelling has been expanded into smaller and smaller-scale phenomena. However, phase-field modelling with a single atomic resolution has not been proposed so far. Here, we have developed atomic-scale phase-field modelling, that is, phase-field modelling for single atoms. We found that our modelling successfully reproduced the stabilization of Cu lattices under NVT and NPT conditions. Moreover, we found that our modelling allows us to use a longer time step than MD simulations to simulate atom dynamics. This research expands the application of phase-field simulation into the ultra-small scale, providing a powerful strategy to clarify atomic but longer time-scale phenomena.


Phase-field modelling
Molecular dynamics

Supplementary materials

Supplemental Information for Phase-field modelling for atoms
Distribution of atom vibration (Figs. S1 and S2), Transformation of multiple integral (Fig. S3), Transformation of the governing equation (Fig. S4), The Verlet algorithm for a diffusive equation, and The differential of distance with respect to volume.


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