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arXiv · 2609.15246

A cylindrical sintering method for more realistic grain boundaries in nanocrystalline thin films

Ankit Yadav·Lucia Bajtošová·Miroslav Cieslar·Jan Fikar
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Abstract

Discrepancies between simulated and experimental mechanical properties in molecular dynamics simulations of nanocrystalline metals typically arise from the sample-construction method and the interatomic potential choice. We introduce a cylindrical sintering method to generate nanocrystalline aluminum thin-film samples with wider, more disordered grain boundaries than the usual Voronoi tessellation method, while maintaining deterministic control over grain size, shape, and orientation. Cylindrical sintered samples are benchmarked against hexagonal Voronoi references under identical conditions using both the classical Pascuet15 MEAM and tabGAP machine-learning potentials. Cylindrical sintered samples consistently show lower mechanical properties than hexagonal Voronoi samples due to their wider, more disordered grain boundaries - an effect independent of the choice of potential. Notably, changing the sample geometry and changing the interatomic potential produce comparable, additive, and independent shifts in predicted properties, highlighting that future molecular dynamics studies must hold both variables fixed for meaningful comparisons. Common neighbor and dislocation extraction analyses confirm that deformation is dominated by grain-boundary-mediated plasticity. Uniaxial tensile tests reveal an inverse Hall-Petch relationship for both sample types and both potentials, with mechanical properties decreasing monotonically as grain size reduces from 40.34 to 4.84 nm. The cylindrical sintering method offers a physically realistic, geometrically controlled alternative that bridges idealized Voronoi models and disordered experimental grain-boundary structures.

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Ankit Yadav, Lucia Bajtošová, Miroslav Cieslar, Jan Fikar. 2026-09-14. A cylindrical sintering method for more realistic grain boundaries in nanocrystalline thin films. https://arxiv.org/abs/2609.15246

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