Yildiz, Tevhide AycaDurandurdu, Murat2025-09-252025-09-2520230002-78201551-2916https://doi.org/10.1111/jace.18979https://hdl.handle.net/20.500.12573/3183Amorphous boron carbide compositions having high B contents (BxC1-x, 0.50 <= x <= 0.95) are systematically created by way of ab initio molecular dynamics calculations, and their structural, electrical, and mechanical characteristics are inclusively investigated. The coordination number of both B and C atoms increases progressively with increasing B/C ratio and more close-packed materials having pentagonal pyramid motifs form. An amorphous diamond-like local arrangement is found to be dominant up to 65% B content, and beyond this content, a mixed state of amorphous diamond- and B-like structures is perceived in the models because sp(3) hybridization around C atoms is still leading one for all compositions. The pentagonal pyramid motifs around C atoms are anticipated to appear beyond 65% content. The intericosahedral linear C-B-C chains do not form in any model. All amorphous boron carbides are semiconducting materials. The mechanical properties gradually increase with increasing B concentration, and some amorphous compositions are proposed to be hard materials on the basis of their Vickers hardness estimation.eninfo:eu-repo/semantics/closedAccessAmorphousBoron CarbideBoron-RichFirst-Principles CalculationsMechanical PropertiesArticle10.1111/jace.189792-s2.0-85146229049