Designing elastic anisotropy of atom-mimetic metamaterials based on finite element method and density functional theory analyses

  • Teramoto, Yuhi (The University of Osaka)
  • Okugawa, Masayuki (The University of Osaka)
  • Koizumi, Yuichiro (The University of Osaka)
  • Ogata, Shigenobu (The University of Osaka)

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Metamaterials with artificial structures are designed to exhibit properties not inherent to conventional bulk materials. We propose the novel concept of atom-mimetic metamaterials that mimic atomic arrangements in crystals. This approach is expected to reproduce mechanical properties that can only be achieved with specific elements by using ubiquitous materials, thereby reducing dependence on rare elements. In this study, we investigated the relationship among crystal structure, electronic structure, and elastic anisotropy with the aim of fabricating atom-mimetic metamaterials that mimic the elastic anisotropy of metallic crystals. We created lattice structures by placing spheres at the atomic positions of face-centered cubic (FCC) and body-centered cubic (BCC) crystals and connecting first- and second-nearest-neighbor spheres with beams. The elastic anisotropy of the prepared structures was calculated by Finite Element Method (FEM). For comparison, the elastic anisotropy of crystalline materials was evaluated through Density Functional Theory (DFT). It is revealed that the crossed correspondence, i.e. the elastic anisotropy of BCC-based metamaterials resembles that of FCC metals, whereas that of FCC-based metamaterials resembles that of BCC metals for both FCC and BCC structures, suggesting that mimicking atomic positions is insufficient to replicate the elastic anisotropy of bulk crystalline metallic materials. To obtain a new designing guideline, we investigated the electronic states of pure metals with FCC structure. The Electron Localization Function (ELF) was used as an indicator of electronic states. ELF quantifies electron localization in 3D space, with values ranging from 0 to 1, enabling the visualization of bonding characteristics, such as covalent or ionic bonds. We investigated the correlation between ELF distributions extracted along the <111>, <110>, and <100> directions and elastic anisotropy. The results showed that the average ELF value along the <111> direction exhibited a negative correlation with both Poisson's ratio and Zener ratio. In comparison, the standard deviation of ELF along the <110> direction showed a negative correlation only with Zener ratio. Thus, the elastic anisotropy of bulk crystalline metallic materials can potentially be reproduced by mimicking ELF distributions.