Pressure-induced quenchable superhard tetrahedral amorphous phase of BC4N

Durandurdu M.

Journal of the American Ceramic Society, cilt.108, sa.7, 2025 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 108 Sayı: 7
  • Basım Tarihi: 2025
  • Doi Numarası: 10.1111/jace.20493
  • Dergi Adı: Journal of the American Ceramic Society
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Periodicals Index Online, Aerospace Database, Applied Science & Technology Source, Art Source, Chemical Abstracts Core, Chimica, Communication Abstracts, Compendex, Computer & Applied Sciences, EBSCO Education Source, INSPEC, Metadex, Civil Engineering Abstracts
  • Anahtar Kelimeler: ab initio, amorphous, boron carbonitride, graphite-like
  • Abdullah Gül Üniversitesi Adresli: Evet

Özet

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.