Amorphous boron carbonitride (BC4N) from ab initio simulations

Durandurdu M.

Journal of Non-Crystalline Solids, cilt.639, 2024 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 639
  • Basım Tarihi: 2024
  • Doi Numarası: 10.1016/j.jnoncrysol.2024.123090
  • Dergi Adı: Journal of Non-Crystalline Solids
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, PASCAL, Aerospace Database, Chemical Abstracts Core, Chimica, Communication Abstracts, Compendex, INSPEC, Metadex, Civil Engineering Abstracts
  • Anahtar Kelimeler: ab initio, Amorphous, Boron carbonitride, Graphite-like
  • Abdullah Gül Üniversitesi Adresli: Evet

Özet

This study utilizes ab initio molecular dynamics simulations to explore the structure and properties of amorphous boron carbonitride (a-BC4N). A 432-atom model, generated via a conventional melt-and-quench technique, exhibits a graphite-like structure with all elements possessing an average coordination number of about 3.0. C atoms dominate within individual layers, interspersed with distinct BN domains. This atomic arrangement deviates considerably from that proposed for crystalline BC4N structures. Despite this structural variation, the a-BC4N model is likely a narrow band gap semiconductor (0.15 eV), similar to its crystalline counterparts. In terms of mechanical properties, a-BC4N demonstrates similarities with various layered materials while exhibiting a notably larger bulk modulus.