Elastic Properties of Hard Sphere Crystals with Tripple (001) Nanolayer Inclusions within a Unit Supercell

In this work, the recent studies on hard particle systems containing nanolayer inclusions are extended. Earlier studies showed that systems with nanolayer inclusion can be used to coarse- or fine-tune the auxetic properties of cubic crystals. Here, the impact of spatial distribution of individual inclusion layers on elastic properties of hard sphere crystal of cubic symmetry has been investigated by numerical simulations. The Monte Carlo method with Parinello-Rahman approach in N pT ensemble has been used to evaluate the elastic constants and Poisson’s ratios for six different systems, each containing three nanolayers parallel to each other and orthogonal to [001]-direction. The obtained results are compared with reference systems studied earlier. The studies have been performed for selected thermodynamic conditions. It has been shown that elastic properties weakly depend on the distribution of the inclusions within the structure if the inclusions are not formed by neighbouring layers. Some distributions of the inclusion layers change the period of the structure, which indicates that this factor does not have a big impact on the elastic properties. It is worth stressing that in a particular case the Poisson’s ratio has been found to reach negative values in the [111][1¯10]-directions which are not auxetic in cubic crystals.

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Opracowanie rekordu ze środków MNiSW, umowa nr POPUL/SP/0154/2024/02 w ramach programu "Społeczna odpowiedzialność nauki II" - moduł: Popularyzacja nauki (2025).