Pressure-Induced Quenchable Superhard Tetrahedral Amorphous Phase of BC4N
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Date
2025
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Publisher
Wiley
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HYBRID
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No
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Abstract
The high-pressure behavior of an amorphous boron carbon nitride (BC4N) composition is investigated using constant-pressure ab initio molecular dynamics simulations. A first-order phase transformation into a tetrahedral amorphous phase with a high fraction of sp3 bonding is observed. This tetrahedral phase is quenchable and exhibits ultra-high incompressibility and a high Vickers hardness (46 GPa), placing it firmly in the category of superhard materials, comparable to tetrahedral amorphous carbon. Tetrahedral amorphous BC4N demonstrates semiconducting behavior with a narrow bandgap of 0.4 eV, making it suitable for applications requiring both mechanical robustness and moderate electronic conductivity. Thermodynamic analyses confirm the likelihood of a first-order sp2-to-sp3 transition, suggesting that such a transformation could occur around 29 GPa under experimental conditions.
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Keywords
Ab Initio, Amorphous, Boron Carbonitride, Graphite-Like
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Source
Journal of the American Ceramic Society
Volume
108
Issue
7
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