Exploring the interfacial thermal resistance and mechanical properties of hybrid C3N-BC3

Present study focuses on the interfacial thermal resistance (ITR) and mechanical properties of hybrid C3N-BC3 structure utilizing molecular dynamics (MD) simulation. According to the results, various vacancy atoms types (B, N and C) dramatically affect the ITR of hybrid C3N-BC3. As the vacancy defects are positioned throughout the entire or interface of hybrid C3N-BC3 structure, the ITR of hybrid C3N-BC3 rises. The influence of C atom vacancy defect on the ITR of hybrid C3N-BC3 is higher compared to others. In addition, the vacancy defects located along the interface have more effect on the ITR than those located throughout the entire of hybrid C3N-BC3. Uniaxial tensile test results indicated that hybrid C3N-BC3 demonstrates high mechanical properties. The mechanical properties of hybrid C3N-BC3 are conducted for different temperatures and strain rates varying between 1-1200 K and 10(7)-10(9) s(-1), respectively. As temperature falls to 1 K and the strain rate rises to 10(9) s(-1), the mechanical properties of this hybrid structure gradually increase. At high temperature, the strain rate influences on the mechanical properties of hybrid C3N-BC3 are more pronounced. Furthermore, the influences of temperatures on the mechanical properties of hybrid C3N-BC3 increase at low strain rate. The mechanical properties of hybrid C3N-BC3 structure are examined with B, N and C atoms vacancy defects positioned throughout the entire of structure. When the concentrations of defects rise to 3%, the mechanical properties of defective hybrid C3N-BC3 decrease. C atom vacancy defect shows the most effect on the mechanical properties, while B atom vacancy defect indicates the least effect. Furthermore, the vacancy defects located throughout the interface have less effect on the mechanical properties than the ITR. Finally, the results of this study make aforementioned structure a splendid competitor for thermo-mechanical practice of 2D-based hybrid structures.

Automated summary

This study investigates the interfacial thermal resistance and mechanical properties of hybrid C3N-BC3 structure using molecular dynamics simulation. Vacancy atom types and positions significantly affect the interfacial thermal resistance and mechanical properties. Additionally, temperature and strain rate variations also influence the mechanical properties.