Fracture paths and ultrananocrystalline diamond

Jeffrey T. Paci; Lipeng Sun; Ted Belytschko; George C. Schatz

doi:10.1016/j.cplett.2004.12.067

Fracture paths and ultrananocrystalline diamond

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

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

9 Scopus citations

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)
Pages (from-to)	16-21
Number of pages	6
Journal	Chemical Physics Letters
Volume	403
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2004.12.067
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

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10.1016/j.cplett.2004.12.067

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title = "Fracture paths and ultrananocrystalline diamond",

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.",

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note = "Funding Information: 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. ",

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AU - Paci, Jeffrey T.

AU - Sun, Lipeng

AU - Belytschko, Ted

AU - Schatz, George C.

N1 - Funding Information: 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.

PY - 2005/2/14

Y1 - 2005/2/14

N2 - 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.

AB - 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.

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Fracture paths and ultrananocrystalline diamond

Abstract

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ASJC Scopus subject areas

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