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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]
  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 Lab. (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.
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. doi:10.1038/srep15813.
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. doi:10.1038/srep15813. https://www.osti.gov/servlets/purl/1236029.
@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 = {2015},
month = {11}
}

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