Search Menu
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scholarly Publications

Title: Quantification of dislocation nucleation stress in TiN through high-resolution in situ indentation experiments and first principles calculations

Abstract

Using the in situ indentation of TiN in a high-resolution transmission electron microscope, the nucleation of full as well as partial dislocations has been observed from {001} and {111} surfaces, respectively. The critical elastic strains associated with the nucleation of the dislocations were analyzed from the recorded atomic displacements, and the nucleation stresses corresponding to the measured critical strains were computed using density functional theory. The resolved shear stress was estimated to be 13.8 GPa for the partial dislocation 1/6 <110> {111} and 6.7 GPa for the full dislocation ½ <110> {110}. Moreover, such an approach of quantifying nucleation stresses for defects via in situ high-resolution experiment coupled with density functional theory calculation may be applied to other unit processes.

Authors:
 [1];  [1];  [1];  [2];  [1];  [1];  [3]
+ Show Author Affiliations
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  2. Univ. of Nebraska, Lincoln, NE (United States)
  3. Univ. of Michigan, Ann Arbor, MI (United States)
Publication Date:
Research Org.:
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1236029
Report Number(s):
LA-UR-15-27113
Journal ID: ISSN 2045-2322; srep15813
Grant/Contract Number:  
AC52-06NA25396
Resource Type:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 5; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Li, N., Yadav, S. K., Liu, X. -Y., Wang, J., Hoagland, R. G., Mara, N., and Misra, A. Quantification of dislocation nucleation stress in TiN through high-resolution in situ indentation experiments and first principles calculations. United States: N. p., 2015. Web. doi:10.1038/srep15813.
Copy to clipboard
Li, N., Yadav, S. K., Liu, X. -Y., Wang, J., Hoagland, R. G., Mara, N., & Misra, A. Quantification of dislocation nucleation stress in TiN through high-resolution in situ indentation experiments and first principles calculations. United States. https://doi.org/10.1038/srep15813
Copy to clipboard
Li, N., Yadav, S. K., Liu, X. -Y., Wang, J., Hoagland, R. G., Mara, N., and Misra, A. Thu . "Quantification of dislocation nucleation stress in TiN through high-resolution in situ indentation experiments and first principles calculations". United States. https://doi.org/10.1038/srep15813. https://www.osti.gov/servlets/purl/1236029.
Copy to clipboard
@article{osti_1236029,
title = {Quantification of dislocation nucleation stress in TiN through high-resolution in situ indentation experiments and first principles calculations},
author = {Li, N. and Yadav, S. K. and Liu, X. -Y. and Wang, J. and Hoagland, R. G. and Mara, N. and Misra, A.},
abstractNote = {Using the in situ indentation of TiN in a high-resolution transmission electron microscope, the nucleation of full as well as partial dislocations has been observed from {001} and {111} surfaces, respectively. The critical elastic strains associated with the nucleation of the dislocations were analyzed from the recorded atomic displacements, and the nucleation stresses corresponding to the measured critical strains were computed using density functional theory. The resolved shear stress was estimated to be 13.8 GPa for the partial dislocation 1/6 <110> {111} and 6.7 GPa for the full dislocation ½ <110> {110}. Moreover, such an approach of quantifying nucleation stresses for defects via in situ high-resolution experiment coupled with density functional theory calculation may be applied to other unit processes.},
doi = {10.1038/srep15813},
journal = {Scientific Reports},
number = ,
volume = 5,
place = {United States},
year = {Thu Nov 05 00:00:00 EST 2015},
month = {Thu Nov 05 00:00:00 EST 2015}
}
Copy to clipboard
Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1038/srep15813
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal
Citation Metrics:
Cited by: 16 works
Citation information provided by
Web of Science

Figures / Tables:

Table 1 Table 1: Calculated Schmid factors for uniaxial compression along <111> and <100>.
All figures and tables (6 total)
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Works referenced in this record:

The Mechanics and Physics of Defect Nucleation
journal, February 2007

Room temperature dislocation plasticity in silicon
journal, January 2005

Predictive modeling of nanoindentation-induced homogeneous dislocation nucleation in copper
journal, March 2004

A new view of the onset of plasticity during the nanoindentation of aluminium
journal, August 2006

  • Minor, Andrew M.; Syed Asif, S. A.; Shan, Zhiwei
  • Nature Materials, Vol. 5, Issue 9
  • DOI: 10.1038/nmat1714

First-principles study of shear behavior of Al, TiN, and coherent Al/TiN interfaces
journal, April 2012

  • Yadav, S. K.; Ramprasad, R.; Misra, A.
  • Journal of Applied Physics, Vol. 111, Issue 8
  • DOI: 10.1063/1.3703663

The activation energy for dislocation nucleation at a crack
journal, February 1994

Fabrication and deformation of three-dimensional hollow ceramic nanostructures
journal, September 2013

  • Jang, Dongchan; Meza, Lucas R.; Greer, Frank
  • Nature Materials, Vol. 12, Issue 10
  • DOI: 10.1038/nmat3738

Indentation across size scales and disciplines: Recent developments in experimentation and modeling
journal, July 2007

Mapping dislocation nucleation behavior from bimetal interfaces
journal, November 2013

Deformation twinning mechanisms from bimetal interfaces as revealed by in situ straining in the TEM
journal, September 2012

Time-dependent characteristics of incipient plasticity in nanoindentation of a Ni3Al single crystal
journal, April 2002

In situ observation of dislocation nucleation and escape in a submicrometre aluminium single crystal
journal, January 2009

  • Oh, Sang Ho; Legros, Marc; Kiener, Daniel
  • Nature Materials, Vol. 8, Issue 2
  • DOI: 10.1038/nmat2370

In situ TEM nanoindentation and dislocation-grain boundary interactions: a tribute to David Brandon
journal, December 2006

  • De Hosson, Jeff T. M.; Soer, Wouter A.; Minor, Andrew M.
  • Journal of Materials Science, Vol. 41, Issue 23
  • DOI: 10.1007/s10853-006-0472-2

Quantitative insight into dislocation nucleation from high-temperature nanoindentation experiments
journal, July 2005

  • Schuh, C. A.; Mason, J. K.; Lund, A. C.
  • Nature Materials, Vol. 4, Issue 8
  • DOI: 10.1038/nmat1429

Twinning dislocation multiplication at a coherent twin boundary
journal, September 2011

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

  • Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
  • DOI: 10.1063/1.1329672

In situ TEM observations of room temperature dislocation climb at interfaces in nanolayered Al/Nb composites
journal, August 2010

A stress-gradient based criterion for dislocation nucleation in crystals
journal, July 2004

Deformation behavior of Ni3Al single crystals during nanoindentation
journal, December 2003

A review of the present state of art in hard coatings grown from the vapor phase
journal, September 1986

  • Sundgren, J. ‐E.; Hentzell, H. T. G.
  • Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 4, Issue 5
  • DOI: 10.1116/1.574062

In situ observation of twin boundary migration in copper with nanoscale twins during tensile deformation
journal, December 2007

Quantifying the early stages of plasticity through nanoscale experiments and simulations
journal, March 2003

Anomalous plastic deformation at surfaces: Nanoindentation of gold single crystals
journal, June 1997

Stacking fault energies and slip in nanocrystalline metals
journal, May 2004

  • Van Swygenhoven, H.; Derlet, P. M.; Frøseth, A. G.
  • Nature Materials, Vol. 3, Issue 6
  • DOI: 10.1038/nmat1136

Optical, electronic, and transport properties of nanocrystalline titanium nitride thin films
journal, November 2001

  • Patsalas, P.; Logothetidis, S.
  • Journal of Applied Physics, Vol. 90, Issue 9
  • DOI: 10.1063/1.1403677

Non-linear deformation mechanisms during nanoindentation
journal, June 1998

Atomistic Study of Dislocation Loop Emission from a Crack Tip
journal, July 2004

Direct observations of incipient plasticity during nanoindentation of Al
journal, January 2004

  • Minor, A. M.; Lilleodden, E. T.; Stach, E. A.
  • Journal of Materials Research, Vol. 19, Issue 1
  • DOI: 10.1557/jmr.2004.19.1.176

In situ TEM straining of single crystal Au films on polyimide: Change of deformation mechanisms at the nanoscale
journal, September 2007

First-principles density functional theory study of generalized stacking faults in TiN and MgO
journal, November 2013

Interface dislocation patterns and dislocation nucleation in face-centered-cubic and body-centered-cubic bicrystal interfaces
journal, February 2014

Atomistic mechanisms governing elastic limit and incipient plasticity in crystals
journal, July 2002

  • Li, Ju; Van Vliet, Krystyn J.; Zhu, Ting
  • Nature, Vol. 418, Issue 6895
  • DOI: 10.1038/nature00865

Incipient plasticity during nanoindentation at elevated temperatures
journal, August 2004

  • Lund, Alan C.; Hodge, Andrea M.; Schuh, Christopher A.
  • Applied Physics Letters, Vol. 85, Issue 8
  • DOI: 10.1063/1.1784891

Application of nucleation theory to the rate dependence of incipient plasticity during nanoindentation
journal, July 2004

  • Schuh, Christopher A.; Lund, Alan C.
  • Journal of Materials Research, Vol. 19, Issue 7
  • DOI: 10.1557/JMR.2004.0276

Dislocation nucleation from a crack tip: An analysis based on the Peierls concept
journal, January 1992

Crack-tip dislocation emission arrangements for equilibrium —I. In situ TEM observations of Fe2wt%Si
journal, November 1992

Dislocation shielding and flaw tolerance in titanium nitride
journal, May 2011

Pop-in effect as homogeneous nucleation of dislocations during nanoindentation
journal, May 2003

Atomistic simulations of elastic deformation and dislocation nucleation during nanoindentation
journal, May 2003

  • Lilleodden, E. T.; Zimmerman, J. A.; Foiles, S. M.
  • Journal of the Mechanics and Physics of Solids, Vol. 51, Issue 5
  • DOI: 10.1016/S0022-5096(02)00119-9

Temperature and Strain-Rate Dependence of Surface Dislocation Nucleation
journal, January 2008

Atomic-Scale Mechanism of Crack-Tip Plasticity: Dislocation Nucleation and Crack-Tip Shielding
journal, August 1997

Compressive flow behavior of Al–TiN multilayers at nanometer scale layer thickness
journal, June 2011

Dislocation nucleation from bicrystal interfaces with dissociated structure
journal, January 2007

TEM in situ deformation study of the interaction of lattice dislocations with grain boundaries in metals
journal, July 1990

Core structure and Peierls stress of edge and screw dislocations in TiN: A density functional theory study
journal, August 2014

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
journal, December 2000

  • Henkelman, Graeme; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22
  • DOI: 10.1063/1.1323224

In situ Nanoindentation Study of Plastic Co-deformation in Al-TiN Nanocomposites
journal, October 2014

  • Li, N.; Wang, H.; Misra, A.
  • Scientific Reports, Vol. 4, Issue 1
  • DOI: 10.1038/srep06633

In-situ nanoindentation of epitaxial TiN/MgO (001) in a transmission electron microscope
journal, October 2003

  • Minor, A. M.; Stach, E. A.; Morris, J. W.
  • Journal of Electronic Materials, Vol. 32, Issue 10
  • DOI: 10.1007/s11664-003-0084-4

Determining the activation energy and volume for the onset of plasticity during nanoindentation
journal, February 2006

In situ TEM straining of single crystal Au films on polyimide: Change of deformation mechanisms at the nanoscale
journal, September 2007

Atomistic simulations of nanoindentation
journal, May 2006

Optical, electronic, and transport properties of nanocrystalline titanium nitride thin films
journal, November 2001

  • Patsalas, P.; Logothetidis, S.
  • Journal of Applied Physics, Vol. 90, Issue 9
  • DOI: 10.1063/1.1403677

First-principles study of rare gas incorporation in titanium nitride
journal, January 2013

A review of the present state of art in hard coatings grown from the vapor phase
journal, September 1986

  • Sundgren, J. ‐E.; Hentzell, H. T. G.
  • Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 4, Issue 5
  • DOI: 10.1116/1.574062
    Sort by:
    [ × clear filter / sort ]

    Works referencing / citing this record:

    Micro-scale modeling of interface-dominated mechanical behavior
    journal, October 2017

    Mechanically controlling the reversible phase transformation from zinc blende to wurtzite in AlN
    journal, March 2017

    Mechanically controlling the reversible phase transformation from zinc blende to wurtzite in AlN [Supplemental Data]
    dataset, April 2017

    • Li, Zhen; Yadav, Satyesh; Chen, Youxing
    • figshare-Supplementary information for journal article at DOI: 10.1080/21663831.2017.1303793, 1 DOCX file (8.96 MB)
    • DOI: 10.6084/m9.figshare.4834532

    In-plane anisotropy and twin boundary effects in vanadium nitride under nanoindentation
    journal, July 2017

    A new method to reliably determine elastic strain of various crystal structures from atomic-resolution images
    journal, November 2019

      Sort by:
      [ × clear filter / sort ]

      Figures / Tables found in this record:

      Table 1 (p. 3)table
      Figure 1 (p. 4)figure
      Figure 2 (p. 5)figure
      Figure 3 (p. 6)figure
      Table 2 (p. 6)table
      Figure 4 (p. 7)figure
        [ × clear filter / sort ]
        Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.

        Similar Records in DOE PAGES and OSTI.GOV collections: