Temperature-dependent elastic stiffness constants of α- and θ-Al2O3 from first-principles calculations.
作者： Shun-Li Shang , Hui Zhang , Yi Wang , Zi-Kui Liu
DOI: 10.1088/0953-8984/22/37/375403
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摘要: 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) monoclinic θ-Al(2)O(3) in terms of a quasistatic approach, i.e., combination volume-dependent c(ij)s determined by first-principles strain versus stress method direction-dependent thermal expansions obtained phonon calculations. A good agreement is observed between predictions available experiments α-Al(2)O(3), especially off-diagonal constants. In addition, temperature-dependent herein, particular ones metastable θ-Al(2)O(3), enable analysis at elevated temperatures thermally grown oxides containing α- which are crucial to understand failure barrier coatings gas-turbine engines.
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