Fracture paths and ultrananocrystalline diamond

Jeffrey T. Paci, Lipeng Sun, Ted Belytschko, George C. Schatz*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

9 Scopus citations


We use the simulated fracture of ultrananocrystalline diamond (UNCD) to illustrate how different fracture paths can result in different predictions of system properties. At zero temperature, the system is unable to explore the potential energy surface far from the fracture path being investigated. This can result in misleading predictions for the mechanical properties of UNCD. In non-zero temperature simulations, the system can explore more of the potential energy surface, but these are computationally intense simulations. We show how lower bounds to the energy path during fracture can be determined in pure and nitrogen-doped UNCD without doing finite temperature simulations.

Original languageEnglish (US)
Pages (from-to)16-21
Number of pages6
JournalChemical Physics Letters
Issue number1-3
StatePublished - Feb 14 2005

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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