A Metadynamics-Based Framework for Free Energy Surface Mapping of Multiparticle Diffusion in Crystals
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arXiv
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| Auteurs principaux: | , |
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| Format: | Preprint |
| Publié: |
2026
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| _version_ | 1866913155213426688 |
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| author | Yamada, Shunya Toyoura, Kazuaki |
| author_facet | Yamada, Shunya Toyoura, Kazuaki |
| contents | We propose two metadynamics (MetaD)-based methodologies for efficiently mapping free energy surfaces (FESs) of multiple interacting carriers diffusing in crystalline solids. Our approaches circumvent the challenges of high-dimensional collective variables (CVs) by employing replica state exchange MetaD and parallel bias MetaD, both of which decompose the high-dimensional CVs into multiple lower-dimensional ones. As a benchmark, we investigate two-dimensional lithium (Li) diffusion in LixTiS2 across a wide range of Li concentrations. The Li jump frequencies estimated from the obtained FESs exhibit concentration- and temperature-dependent trends consistent with previous kinetic Monte Carlo simulations and nuclear magnetic resonance measurements. Our approaches provide a promising framework for capturing the slow dynamics of diffusive carriers that are typically inaccessible to conventional molecular dynamics simulations. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2605_23360 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | A Metadynamics-Based Framework for Free Energy Surface Mapping of Multiparticle Diffusion in Crystals Yamada, Shunya Toyoura, Kazuaki Materials Science We propose two metadynamics (MetaD)-based methodologies for efficiently mapping free energy surfaces (FESs) of multiple interacting carriers diffusing in crystalline solids. Our approaches circumvent the challenges of high-dimensional collective variables (CVs) by employing replica state exchange MetaD and parallel bias MetaD, both of which decompose the high-dimensional CVs into multiple lower-dimensional ones. As a benchmark, we investigate two-dimensional lithium (Li) diffusion in LixTiS2 across a wide range of Li concentrations. The Li jump frequencies estimated from the obtained FESs exhibit concentration- and temperature-dependent trends consistent with previous kinetic Monte Carlo simulations and nuclear magnetic resonance measurements. Our approaches provide a promising framework for capturing the slow dynamics of diffusive carriers that are typically inaccessible to conventional molecular dynamics simulations. |
| title | A Metadynamics-Based Framework for Free Energy Surface Mapping of Multiparticle Diffusion in Crystals |
| topic | Materials Science |
| url | https://arxiv.org/abs/2605.23360 |