Ozlem, AysegulKaracaoglan, CetinDurandurdu, Murat2025-09-252025-09-2520200022-30931873-4812https://doi.org/10.1016/j.jnoncrysol.2020.119995https://hdl.handle.net/20.500.12573/3235Durandurdu, Murat/0000-0001-5636-3183Using ab initio molecular dynamics simulations, an amorphous silicon triboride (a-SiB3) network is generated and its atomic structure, electronic features and mechanical properties are compared with those of the crystal. The average coordination number of B and Si atoms in a-SiB3 is found as 5.8 and 4.6, correspondingly, close to 6.0 (B atom) and 5.0 (Si atom) in the crystal. A careful investigation reveals partial structural similarities around B atoms but not around Si atoms in both phases of SiB3. The presence of B-12, B11Si and B-10 molecules is witnessed in a-SiB3. The last two molecules, however, do not exist in the crystal. a-SiB3 is a semiconducting material. The bulk modulus of the ordered and disordered structures is projected to be 151 GPa and 131 GPa, respectively. The Vickers hardness of a-SiB3 is calculated to be similar to 13-15 GPa, less than similar to 20-25 GPa estimated for the crystal.eninfo:eu-repo/semantics/closedAccessAmorphousSilicon TriborideElectronic StructureMechanical PropertiesArticle10.1016/j.jnoncrysol.2020.1199952-s2.0-85080990776