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- W4313478079 abstract "Abstract Amorphous boron carbide compositions having high B contents (B x C 1− 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." @default.
- W4313478079 created "2023-01-06" @default.
- W4313478079 creator A5059219127 @default.
- W4313478079 creator A5079792523 @default.
- W4313478079 date "2023-01-10" @default.
- W4313478079 modified "2023-10-17" @default.
- W4313478079 title "Ab initio study of boron‐rich amorphous boron carbides" @default.
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- W4313478079 doi "https://doi.org/10.1111/jace.18979" @default.
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