Thermodynamic behavior of a carbon schwarzite

The thermodynamic behavior of the carbon schwarzite face-centered cubic (fc c)-(C-36)(2) has been investigated via semi-empirical tight-binding molecul ar dynamics (TBMD) simulations up to and above the mechanical instability t emperature (T similar or equal to 4000 K) where the system transforms into a planar graphitic-like structure. The thermal variation of the structure s tability has been monitored via the analysis of the order of connection (OC ) parameter k(c), as a function of temperature and of the vacancy concentra tion. The structure and the properties of the highest temperature phase hav e been also characterized. (C) 2001 Elsevier Science B.V. All rights reserv ed.