• 文献标题:   Atomistic insights into the effect of cooling rates on mechanical properties of glassy graphene
  • 文献类型:   Article
  • 作  者:   GOUNZARI M, KOTRI A, BELKASSMI Y, ELMAIMOUNI L
  • 作者关键词:   amorphous graphene, mechanical propertie, molecular dynamics simulation, cooling rate, airebo potential
  • 出版物名称:   SOLID STATE COMMUNICATIONS
  • ISSN:   0038-1098 EI 1879-2766
  • 通讯作者地址:  
  • 被引频次:   0
  • DOI:   10.1016/j.ssc.2023.115157 EA APR 2023
  • 出版年:   2023

▎ 摘  要

Glassy graphene is obtained via molecular dynamics simulation, and we investigated the effect of cooling rates on the forming and mechanical properties of glassy graphene (GG). The system interactions are modeled using the adaptive intermolecular reactive bond order (AIREBO) potential. The results of our simulations are in good agreement with experimental ones in the case of crystalline graphene. We calculated the radial distribution function (RDF) to characterize the structural properties of the forming glass and used the Wendt-Abraham parameter to determine the glass temperature transition (Tg). As a result, we found that as the cooling rate increased, the rigidity of the glassy graphene decreased. The calculated Young's modulus equals 70.33 GPa, 29.76 GPa, 12.42 GPa, and 2.85 GPa for cooling rates equal to 0.1 K/ps, 1 K/ps, 10 K/ps, and 100 K/ps, respectively.