Thermodynamic behavior of a carbon schwarzite

The thermodynamic behavior of the carbon schwarzite face-centered cubic (fcc)-(C36)2 has been investigated via semi-empirical tight-binding molecular dynamics (TBMD) simulations up to and above the mechanical instability temperature (T≃4000 K) where the system transforms into a planar graphitic-like structure. The thermal variation of the structure stability has been monitored via the analysis of the order of connection (OC) parameter kc as a function of temperature and of the vacancy concentration. The structure and the properties of the highest temperature phase have been also characterized.