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arXiv · 2602.16250

Unveiling and quantifying the topology-dependent pre-melting of nanoparticles

Marthe Bideault·Arnaud Allera·Ryoji Asahi·Jérôme Creuze·Erich Wimmer
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Abstract

The melting of metallic nanoparticles is governed by surface premelting, a phenomenon traditionally modeled as the isotropic growth of a uniform liquid shell. Challenging this classical view, we report facet-dependent premelting in hexagonal close-packed Co nanoparticles, arising from the structural heterogeneity of their surface. In molecular dynamics simulations (587 to 13047 atoms), the onset of surface mobility is observed as low as 20% of the bulk melting point, driven by the early disordering of stepped $\{01\bar{1}1\}$ facets. These facets consistently melt nearly 150 K below flat $\{0001\}$ facets, regardless of particle size. We show that both surface and facet melting temperatures scale with nanoparticle size through the Gibbs-Thomson effect, and determine a size-dependent critical liquid layer thickness that triggers complete melting of the nanoparticle, which saturates near three atomic layers. Our results confirm recent experimental observations of surface premelting and extend the framework to anisotropic particles with facet-orientation-dependent behavior.

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Marthe Bideault, Arnaud Allera, Ryoji Asahi, Jérôme Creuze, Erich Wimmer. 2026-02-18. Unveiling and quantifying the topology-dependent pre-melting of nanoparticles. https://arxiv.org/abs/2602.16250

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