The mechanical properties of single-crystal and ultrananocrystalline diamond: A theoretical study

Jeffrey T. Paci; Ted Belytschko; George C Schatz

doi:10.1016/j.cplett.2005.08.019

The mechanical properties of single-crystal and ultrananocrystalline diamond: A theoretical study

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

^*Corresponding author for this work

Chemistry

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

22 Scopus citations

Abstract

We examine the mechanical properties of single-crystal and ultrananocrystalline diamond (UNCD) by simulating their fracture using semiempirical quantum mechanics and density functional theory. Our results predict a failure strain of 0.13 and a fracture stress of 100 GPa for UNCD, which are 37% and 43%, respectively, that of single-crystal diamond. The Young's modulus of UNCD is E = 1.05 TPa which is only slightly smaller than that of single-crystal diamond (E = 1.09 TPa). The UNCD fracture stress value (σ_f = 100 GPa) is very large compared to that observed experimentally (σ_f < 5 GPa). We use Griffith theory to show that this difference is due to defects in UNCD.

Original language	English (US)
Pages (from-to)	351-358
Number of pages	8
Journal	Chemical Physics Letters
Volume	414
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2005.08.019
State	Published - Oct 14 2005

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Spectroscopy
Atomic and Molecular Physics, and Optics
Surfaces and Interfaces
Condensed Matter Physics

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title = "The mechanical properties of single-crystal and ultrananocrystalline diamond: A theoretical study",

abstract = "We examine the mechanical properties of single-crystal and ultrananocrystalline diamond (UNCD) by simulating their fracture using semiempirical quantum mechanics and density functional theory. Our results predict a failure strain of 0.13 and a fracture stress of 100 GPa for UNCD, which are 37% and 43%, respectively, that of single-crystal diamond. The Young's modulus of UNCD is E = 1.05 TPa which is only slightly smaller than that of single-crystal diamond (E = 1.09 TPa). The UNCD fracture stress value (σf = 100 GPa) is very large compared to that observed experimentally (σf < 5 GPa). We use Griffith theory to show that this difference is due to defects in UNCD.",

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AB - We examine the mechanical properties of single-crystal and ultrananocrystalline diamond (UNCD) by simulating their fracture using semiempirical quantum mechanics and density functional theory. Our results predict a failure strain of 0.13 and a fracture stress of 100 GPa for UNCD, which are 37% and 43%, respectively, that of single-crystal diamond. The Young's modulus of UNCD is E = 1.05 TPa which is only slightly smaller than that of single-crystal diamond (E = 1.09 TPa). The UNCD fracture stress value (σf = 100 GPa) is very large compared to that observed experimentally (σf < 5 GPa). We use Griffith theory to show that this difference is due to defects in UNCD.

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