Thermodynamic behavior of a carbon schwarzite

Vittorio Rosato, Massimo Celino, Sabrina Gaito, Giorgio Benedek

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The thermodynamic behavior of the carbon schwarzite face-centered cubic (fcc)-(C36)2has 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 kcas a function of temperature and of the vacancy concentration. The structure and the properties of the highest temperature phase have been also characterized. © 2001 Elsevier Science B.V. All rights reserved.
Original languageEnglish
Pages (from-to)387 - 393
Number of pages7
JournalComputational Materials Science
Issue number3-4
Publication statusPublished - 2001


All Science Journal Classification (ASJC) codes

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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