Temperature-dependent elastic stiffness constants of a- And θ-Al 2O3from first-principles calculations

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Abstract

Temperature-dependent elastic stiffness constants (cijs), including both the isothermal and isoentropic ones, have been predicted for rhombohedral α-Al2O3 and monoclinic Ö-AI2O3 in terms of a quasistatic approach, i.e., a combination of volume-dependent c ijs determined by a first-principles strain versus stress method and direction-dependent thermal expansions obtained by first-principles phonon calculations. A good agreement is observed between the predictions and the available experiments for α-Al2O3, especially for the off-diagonal elastic constants. In addition, the temperature-dependent cijs predicted herein, in particular the ones for metastable Ö-Al2O3, enable the stress analysis at elevated temperatures in thermally grown oxides containing &- and θ-Al 2O3, which are crucial to understand the failure of thermal barrier coatings in gas-turbine engines.

Original languageEnglish (US)
Article number375403
JournalJournal of Physics Condensed Matter
Volume22
Issue number37
DOIs
StatePublished - Oct 5 2010

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stiffness
Stiffness
gas turbine engines
Thermal barrier coatings
stress analysis
Elastic constants
Stress analysis
Temperature
Oxides
Thermal expansion
temperature
Gas turbines
thermal expansion
Turbines
elastic properties
coatings
oxides
predictions
Experiments
Direction compound

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics

Cite this

@article{cb2ba53a25a047bdb45bc77f00c89dac,
title = "Temperature-dependent elastic stiffness constants of a- And θ-Al 2O3from first-principles calculations",
abstract = "Temperature-dependent elastic stiffness constants (cijs), including both the isothermal and isoentropic ones, have been predicted for rhombohedral α-Al2O3 and monoclinic {\"O}-AI2O3 in terms of a quasistatic approach, i.e., a combination of volume-dependent c ijs determined by a first-principles strain versus stress method and direction-dependent thermal expansions obtained by first-principles phonon calculations. A good agreement is observed between the predictions and the available experiments for α-Al2O3, especially for the off-diagonal elastic constants. In addition, the temperature-dependent cijs predicted herein, in particular the ones for metastable {\"O}-Al2O3, enable the stress analysis at elevated temperatures in thermally grown oxides containing &- and θ-Al 2O3, which are crucial to understand the failure of thermal barrier coatings in gas-turbine engines.",
author = "Shang, {Shun Li} and Hui Zhang and Yi Wang and Liu, {Zi Kui}",
year = "2010",
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doi = "10.1088/0953-8984/22/37/375403",
language = "English (US)",
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journal = "Journal of Physics Condensed Matter",
issn = "0953-8984",
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TY - JOUR

T1 - Temperature-dependent elastic stiffness constants of a- And θ-Al 2O3from first-principles calculations

AU - Shang, Shun Li

AU - Zhang, Hui

AU - Wang, Yi

AU - Liu, Zi Kui

PY - 2010/10/5

Y1 - 2010/10/5

N2 - Temperature-dependent elastic stiffness constants (cijs), including both the isothermal and isoentropic ones, have been predicted for rhombohedral α-Al2O3 and monoclinic Ö-AI2O3 in terms of a quasistatic approach, i.e., a combination of volume-dependent c ijs determined by a first-principles strain versus stress method and direction-dependent thermal expansions obtained by first-principles phonon calculations. A good agreement is observed between the predictions and the available experiments for α-Al2O3, especially for the off-diagonal elastic constants. In addition, the temperature-dependent cijs predicted herein, in particular the ones for metastable Ö-Al2O3, enable the stress analysis at elevated temperatures in thermally grown oxides containing &- and θ-Al 2O3, which are crucial to understand the failure of thermal barrier coatings in gas-turbine engines.

AB - Temperature-dependent elastic stiffness constants (cijs), including both the isothermal and isoentropic ones, have been predicted for rhombohedral α-Al2O3 and monoclinic Ö-AI2O3 in terms of a quasistatic approach, i.e., a combination of volume-dependent c ijs determined by a first-principles strain versus stress method and direction-dependent thermal expansions obtained by first-principles phonon calculations. A good agreement is observed between the predictions and the available experiments for α-Al2O3, especially for the off-diagonal elastic constants. In addition, the temperature-dependent cijs predicted herein, in particular the ones for metastable Ö-Al2O3, enable the stress analysis at elevated temperatures in thermally grown oxides containing &- and θ-Al 2O3, which are crucial to understand the failure of thermal barrier coatings in gas-turbine engines.

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