Realistic microstructural modeling of supercrystalline oleic acid nanocomposites

Supercrystalline nanocomposites, with their growing range of applications, present a significant challenge in understanding their structural behavior. These materials, composed of organically surface-functionalized inorganic nanoparticles arranged in periodic structures, exhibit superlattice imperfections, such as particle size scatter and superlattice vacancies, that emerge during fabrication. The mechanical effects of these defects, particularly particle size scatter and point defects, remain poorly understood due to experimental limitations. This study investigates these effects through advanced numerical modeling. A generalized Maxwell model is employed to model the oleic acid layer, with parameter values determined via inverse analysis. Subsequently, statistically equivalent periodic unit cells (SEPUCs) are used to simulate the impact of particle size scatter and point defects. Simulations reveal that nanocomposite mechanical properties, including stiffness, creep resistance, and plasticity, are highly influenced by particle distribution and the overlap volume of the organic interface. Conversely, point defects (superlattice vacancies) exhibit a negligible impact on the overall mechanical behavior. Furthermore, the material becomes increasingly isotropic with greater particle size scatter. These findings provide critical insights for the future design of these materials.

Subjects

Organic-inorganic supercrystalline nanocomposites | Generalized Maxwell’s model | Inverse analysis | Statistically equivalent periodic unit cells

DDC Class

600: Technology

Funding(s)

Mechanisches Verhalten von superkristallinen keramisch-organischen Nanokompositmaterialien

SFB 986: Teilprojekt MGK - Integriertes Graduiertenkolleg

Publication version

publishedVersion

Lizenz

https://creativecommons.org/licenses/by/4.0/

Name

1-s2.0-S2352492825014369-main.pdf

Type

Main Article

Size

3.21 MB

Format

Adobe PDF

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Realistic microstructural modeling of supercrystalline oleic acid nanocomposites