Temperature-dependent elastic stiffness constants ( c ij s), including both the isothermal and isoentropic ones, have been predicted for rhombohedral α-Al 2 O 3 and monoclinic θ-Al 2 O 3 in terms of a quasistatic approach, i.e., a combination of volume-dependent c ij s 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-Al 2 O 3 , especially for the off-diagonal elastic constants. In addition, the temperature-dependent c ij s predicted herein, in particular the ones for metastable θ-Al 2 O 3 , enable the stress analysis at elevated temperatures in thermally grown oxides containing α- and θ-Al 2 O 3 , which are crucial to understand the failure of thermal barrier coatings in gas-turbine engines.
Description
Temperature-dependent elastic stiffness constants of α- and θ-Al2O3 from first-principles calculations
%0 Journal Article
%1 0953-8984-22-37-375403
%A Shang, Shun-Li
%A Zhang, Hui
%A Wang, Yi
%A Liu, Zi-Kui
%D 2010
%J Journal of Physics: Condensed Matter
%K ab constants elastic initio phonons
%N 37
%P 375403
%T Temperature-dependent elastic stiffness constants of α- and θ-Al 2 O 3 from first-principles calculations
%U http://stacks.iop.org/0953-8984/22/i=37/a=375403
%V 22
%X Temperature-dependent elastic stiffness constants ( c ij s), including both the isothermal and isoentropic ones, have been predicted for rhombohedral α-Al 2 O 3 and monoclinic θ-Al 2 O 3 in terms of a quasistatic approach, i.e., a combination of volume-dependent c ij s 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-Al 2 O 3 , especially for the off-diagonal elastic constants. In addition, the temperature-dependent c ij s predicted herein, in particular the ones for metastable θ-Al 2 O 3 , enable the stress analysis at elevated temperatures in thermally grown oxides containing α- and θ-Al 2 O 3 , which are crucial to understand the failure of thermal barrier coatings in gas-turbine engines.
@article{0953-8984-22-37-375403,
abstract = {Temperature-dependent elastic stiffness constants ( c ij s), including both the isothermal and isoentropic ones, have been predicted for rhombohedral α-Al 2 O 3 and monoclinic θ-Al 2 O 3 in terms of a quasistatic approach, i.e., a combination of volume-dependent c ij s 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-Al 2 O 3 , especially for the off-diagonal elastic constants. In addition, the temperature-dependent c ij s predicted herein, in particular the ones for metastable θ-Al 2 O 3 , enable the stress analysis at elevated temperatures in thermally grown oxides containing α- and θ-Al 2 O 3 , which are crucial to understand the failure of thermal barrier coatings in gas-turbine engines.},
added-at = {2010-11-03T17:55:44.000+0100},
author = {Shang, Shun-Li and Zhang, Hui and Wang, Yi and Liu, Zi-Kui},
biburl = {https://www.bibsonomy.org/bibtex/2d85783529e007c9558976e0bf7c9be28/riche.ma},
description = {Temperature-dependent elastic stiffness constants of α- and θ-Al2O3 from first-principles calculations},
interhash = {e615afd98568923d472112b205ed8b22},
intrahash = {d85783529e007c9558976e0bf7c9be28},
journal = {Journal of Physics: Condensed Matter},
keywords = {ab constants elastic initio phonons},
number = 37,
pages = 375403,
timestamp = {2010-11-03T17:55:44.000+0100},
title = {Temperature-dependent elastic stiffness constants of α- and θ-Al 2 O 3 from first-principles calculations},
url = {http://stacks.iop.org/0953-8984/22/i=37/a=375403},
volume = 22,
year = 2010
}