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

• 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.

Ämnesord

NATURVETENSKAP  -- Fysik -- Den kondenserade materiens fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences -- Condensed Matter Physics (hsv//eng)

Nyckelord

Amorphous solids

Metallic glasses

Classical molecular dynamics simulations

Thermal transport

Density functional theory

2D glasses

Vibrational properties

Magnetism

Optical properties

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