Stoichiometric amorphous boron carbide (BC)

Yildiz T. A., DURANDURDU M.

JOURNAL OF MATERIALS SCIENCE, cilt.55, sa.30, ss.14709-14716, 2020 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 55 Sayı: 30
  • Basım Tarihi: 2020
  • Doi Numarası: 10.1007/s10853-020-05012-8
  • Dergi Adı: JOURNAL OF MATERIALS SCIENCE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Applied Science & Technology Source, Chimica, Communication Abstracts, Compendex, Computer & Applied Sciences, INSPEC, Metadex, Public Affairs Index, Civil Engineering Abstracts
  • Sayfa Sayıları: ss.14709-14716
  • Abdullah Gül Üniversitesi Adresli: Evet

Özet

In this work, a stoichiometric amorphous boron carbide (a-BC) network is constructed via an ab initio molecular dynamics approach. Its structural, electrical and mechanical features are reconnoitered in details and compared with those of turbostratic BC and some important graphite-like amorphous materials. Our computer-generated structure exhibits strong chemical disorder as seen in turbostratic BC. However, it has mixed sp(2) and sp(3) hybridizations and the average coordination number of B and C atoms is projected to be similar to 3.22 and 3.46, correspondingly. Consequently, a-BC appears to be structurally different from turbostratic BC and graphite-like amorphous systems. a-BC is semiconductor having a theoretical band gap of similar to 0.20 eV. The bulk, Young's and shear moduli are estimated as similar to 105, 142 and 56 GPa, respectively. Its Vickers hardness is calculated to be about 7-8.5 GPa. a-BC is anticipated to be electronically and mechanically parallel to amorphous boron carbonitride.