کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
9670429 1450402 2005 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
BacSr1−cTiO3 perovskite solid solutions: Thermodynamics from ab initio electronic structure calculations
موضوعات مرتبط
مهندسی و علوم پایه مهندسی کامپیوتر سخت افزارها و معماری
پیش نمایش صفحه اول مقاله
BacSr1−cTiO3 perovskite solid solutions: Thermodynamics from ab initio electronic structure calculations
چکیده انگلیسی
We suggest theoretical prediction for BacSr1−cTiO3 perovskite solid solutions (BST) combining ab initio DFT/B3PW calculations and alloy thermodynamics. This approach is based on calculations of a series of ordered super-structures in Ba-Sr simple cubic sublattice immersed in the rest TiO3 matrix. Although these structures are unstable with respect to the decomposition, the results of total energy calculations allow us to extract the necessary energy parameters and to calculate the phase diagram for the solid solutions (alloys). A novel approach applied to the BST system enables to predict that at T > 400 K Ba and Sr atom distribution is random. But below this temperature at small c Ba atoms aggregate into nanoclusters, thus leading to the formation of Ba-rich complexes of “almost pure” BaTiO3 (BTO) in mostly SrTiO3 (STO) matrix. At large c the formation of analogous SrTiO3 complexes in BaTiO3 is predicted.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Microelectronic Engineering - Volume 81, Issues 2–4, August 2005, Pages 478-484
نویسندگان
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