Yildiz, Tevhide AycaDurandurdu, Murat2025-09-252025-09-2520200927-02561879-0801https://doi.org/10.1016/j.commatsci.2019.109397https://hdl.handle.net/20.500.12573/3223Durandurdu, Murat/0000-0001-5636-3183;An amorphous boron carbide (a-B4C) model is generated by means of ab-initio molecular dynamics calculations within a generalized gradient approximation and its structural, mechanical and electrical features are discussed in details. The mean coordination number of B and C atoms is estimated to be 5.29 and 4.17, respectively. The pentagonal pyramid-like motifs for B atoms, having sixfold coordination, are the main building units in a-B4C and some of which involve with the development of B-12 icosahedra. On the other hand, the fourfold-coordinated units are the leading configurations for C atoms. Surprisingly the formation of C-C bonds is found to be less favorable in the noncrystalline network, compared to the crystal. a-B4C is a semiconducting material having an energy band gap considerably less than that of the crystal. A noticeably decrease in the mechanical properties of B4C is observed by amorphization. Nonetheless a-B4C is categorized as a hard material due to its high Vickers hardness of about 24 GPa.eninfo:eu-repo/semantics/closedAccessAmorphousBoron CarbideHardnessArticle10.1016/j.commatsci.2019.1093972-s2.0-85076561629