کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1504955 993748 2012 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Elastic, electronic and thermal properties of YSZ from first principles
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
Elastic, electronic and thermal properties of YSZ from first principles
چکیده انگلیسی

First principles calculations were performed to investigate the elastic, electronic and thermal properties of 14% cubic yttria-stabilized zirconia (YSZ) using the pseudo potential plane-wave method within the gradient generalized approximation (GGA) for the exchange and correlation potential. Computed lattice constant parameters are in good agreement with the available experimental results. The three independent elastic constants were computed by means of the stress–strain method, indicating that 14% cubic YSZ is a mechanically stable structure. From the knowledge of the elastic constants, a set of related properties, namely bulk, shear modulus, Young’s modulus, sound velocity, Debye temperature, thermal capacity and minimum thermal conductivity are numerically estimated in the frame work of the Voigt–Reuss–Hill approximation for YSZ polycrystalline. The calculated bulk modulus, shear modulus, Young’s modulus, sound velocity, Debye temperature, thermal capacity and minimum thermal conductivity are in reasonable agreement with the available experimental and theory data. Density of states, charge density and Mulliken population analysis show that the 14% cubic YSZ is covalent and possess ionic character.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Sciences - Volume 14, Issue 1, January 2012, Pages 106–110
نویسندگان
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