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

Jeffrey T. Paci, Ted Belytschko, George C Schatz

Research output: Contribution to journalArticle

22 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)351-358
Number of pages8
JournalChemical Physics Letters
Volume414
Issue number4-6
DOIs
Publication statusPublished - Oct 14 2005

Fingerprint

Diamond
diamonds
Single crystals
mechanical properties
Mechanical properties
single crystals
Quantum theory
Density functional theory
quantum mechanics
modulus of elasticity
Elastic moduli
density functional theory
Defects
defects

ASJC Scopus subject areas

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

Cite this

The mechanical properties of single-crystal and ultrananocrystalline diamond : A theoretical study. / Paci, Jeffrey T.; Belytschko, Ted; Schatz, George C.

In: Chemical Physics Letters, Vol. 414, No. 4-6, 14.10.2005, p. 351-358.

Research output: Contribution to journalArticle

@article{437c1f64f0cc488cb931d2dfc1fa2abf,
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.",
author = "Paci, {Jeffrey T.} and Ted Belytschko and Schatz, {George C}",
year = "2005",
month = "10",
day = "14",
doi = "10.1016/j.cplett.2005.08.019",
language = "English",
volume = "414",
pages = "351--358",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "4-6",

}

TY - JOUR

T1 - The mechanical properties of single-crystal and ultrananocrystalline diamond

T2 - A theoretical study

AU - Paci, Jeffrey T.

AU - Belytschko, Ted

AU - Schatz, George C

PY - 2005/10/14

Y1 - 2005/10/14

N2 - 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.

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.

UR - http://www.scopus.com/inward/record.url?scp=25844530154&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=25844530154&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2005.08.019

DO - 10.1016/j.cplett.2005.08.019

M3 - Article

AN - SCOPUS:25844530154

VL - 414

SP - 351

EP - 358

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 4-6

ER -