Abstract
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 language | English (US) |
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Pages (from-to) | 16-21 |
Number of pages | 6 |
Journal | Chemical Physics Letters |
Volume | 403 |
Issue number | 1-3 |
DOIs | |
State | Published - Feb 14 2005 |
Funding
We gratefully acknowledge grant support from the National Science Foundation (Grant CMS 500304472). We thank Peter Zapol and Michael Sternberg for useful input, and Steven L. Mielke for helpful comments on the manuscript.
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry