Emel Gürbüz: Computational studies on 2D and 3D amorphous solids: Investigation of structure-property relationship

  • Date: 25 September 2023, 13:15
  • Location: Room 4101, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala
  • Type: Thesis defence
  • Thesis author: Emel Gürbüz
  • External reviewer: Andreas Larsson
  • Supervisor: Biplab Sanyal
  • DiVA

Abstract

Amorphous materials represent a large and diverse family, with many questions still remaining unanswered regarding their structure-property relationship. The structural complexity of these materials poses challenges for simulations in contrast to crystalline materials where density func­tional theory (DFT) can be used easily by exploiting the translation symmetry. The use of DFT often becomes intractable due to the large system sizes required for simulating amorphous mate­rials. In this thesis, amorphous metallic glasses and 2D materials were comprehensively inves­tigated through the combined application of classical molecular dynamics simulations (CMD) and DFT. Glassy structures were successfully generated followed by the study of thermal and vi­brational properties using CMD, while DFT was used to explore their electronic, magnetic, and optical characteristics. The results demonstrated that nanostructured voids in metallic glasses can decrease the lattice thermal conductivity. The relationships between structure, local order­ings, and material properties such as magnetism and superconductivity are also examined and analyzed in this thesis. Furthermore, the unique and intriguing structure-dependent properties in low-dimensional (2D) and layered structures have been comprehensively studied that could be potentially used in future functional devices. In summary, this thesis opens up a number of avenues to explore functional amorphous materials for various technological applications.

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