Thermo-mechanical properties of different structures of BC2N

The thermo-mechanical properties of four various structures of BC2N are investigated using molecular dynamics (MD) simulation. These structures show superior mechanical properties. Especially, the type C, which has more C-C and B-N bonds, demonstrates higher mechanical properties than others. Conversely, the type D shows the lowest mechanical properties with increasing B-B and N-N bonds. BC2N structures are studied at different temperatures and strain rates. As temperature increases up to 900 K, the mechanical properties of BC2N structures gradually decrease. Also, changing of temperature shows more effect on the types A and D than others. Furthermore, the mechanical properties of BC2N structures demonstrate increasing trend when strain rate increases. Additionally, the influence of strain rate on the mechanical properties of BC2N structures is more prominent at lower temperatures. Non-equilibrium MD simulation findings show high thermal conductivity (TC) values of BC2N structures. The type C containing most C-C and B-N bonds has the highest TC value. However, the type D has more N-N and B-B bonds, resulting in a low TC. Due to increasing of phonon-phonon scattering, when the temperature increases from 300 to 900 K, the TCs of these structures are adversely affected.