Ab initio study of boron‐rich amorphous boron carbides

Amorphous 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 sp3 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. Ball stick representation of computer‐generated amorphous models with 70 and 95 B contents.