کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1505183 993755 2011 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
The structural phase transition and elastic properties of zirconia under high pressure from first-principles calculations
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
The structural phase transition and elastic properties of zirconia under high pressure from first-principles calculations
چکیده انگلیسی

The structural phase transition and elastic properties of monoclinic, orthoI and orthoII zirconium dioxide (ZrO2) are investigated by using pseudopotential plane-wave methods within the Perdew–Burke–Ernzerhof (PBE) form of generalized gradient approximation (GGA). Our calculated equilibrium structural parameters of ZrO2 are in good agreement with the available experimental data. On the basis of enthalpy versus pressure data obtained from our theoretical calculations for high pressure, we find that phase transition pressure from monoclinic to orthoI and orthoI to orthoII are ca. 7.94 GPa and 11.58 GPa, respectively, which are in good agreement with the experimental observations. Especially, the elastic properties of orthoII ZrO2 under high pressure are studied for the first time. We note that the elastic constants, bulk moduli, shear moduli, compressional and shear wave velocities as well as Debye temperature of orthoII ZrO2 increase monotonically with increasing pressure. By analyzing G/B, the brittle-ductile behavior of ZrO2 is assessed. In addition, polycrystalline elastic properties are also obtained successfully for a complete description of elastic properties.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Sciences - Volume 13, Issue 5, May 2011, Pages 938–943
نویسندگان
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