Thermal conductivity and mechanical properties of graphene-like BC2, BC3 and B4C3

Senturk A. E., Oktem A. S., Konukman A. E. S.

Molecular Simulation, ss.879-888, 2020 (SCI-Expanded, Scopus)

  • Yayın Türü: Makale / Tam Makale
  • Basım Tarihi: 2020
  • Doi Numarası: 10.1080/08927022.2020.1786085
  • Dergi Adı: Molecular Simulation
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Chemical Abstracts Core, Communication Abstracts, Compendex, Metadex, zbMATH, Civil Engineering Abstracts
  • Sayfa Sayıları: ss.879-888
  • Anahtar Kelimeler: Graphene-like structures, mechanical properties, molecular dynamics, thermal conductivity
  • Maltepe Üniversitesi Adresli: Evet

Özet

Recently, carbon-based 2D nanomaterials have received significant attention because of their superior physical properties. In this investigation, the thermal conductivity (TC) and mechanical properties of graphene-like BC2, BC3 and B4C3 structures are systematically examined, using molecular dynamics (MD) simulations. For graphene-like BC2, BC3 and B4C3 structures, our MD results predict remarkably high thermal and mechanical properties. Especially, graphene-like BC3 structure indicates higher mechanical properties than graphene-like BC2 and B4C3 structures. Also, the mechanical properties of these graphene-like structures are investigated at four various temperatures from 200 to 900 K. Our results indicate that the mechanical properties of graphene-like structures gradually decrease as the temperature rises. In addition, the failure processes of graphene-like BC2, BC3 and B4C3 structures are examined at room temperature. According to the MD simulations, these graphene-like structures show brittle failure mechanism. In addition, graphene-like BC3 structure is more stretchable than other structures. Remarkably, non-equilibrium MD simulation results demonstrate ultra high TC values of graphene-like BC2, BC3 and B4C3 structures and so propose them for thermal management of polymeric materials or in nanoelectronics. Similar to the mechanical properties, graphene-like BC3 has higher TC value than others.