کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1563932 999626 2008 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Simulation of thermal properties of Ba1−xZrO3 compounds for thermal barrier coating applications
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
Simulation of thermal properties of Ba1−xZrO3 compounds for thermal barrier coating applications
چکیده انگلیسی

The effect of vacancies on structural properties of the perovskite-type oxide was studied using the full-potential linearized augmented plane wave (FP-LAPW) method, within the density functional theory. In this approach, the generalized gradient approximation was used for the exchange-correlation potential. The ground state properties such as lattice parameter, bulk modulus and inter-atomic distances of cubic Ba1−xZrO3 compounds (x = 0, 0.125 and 0.25) were calculated. Additionally, using a set of total energy versus volume obtained with the FP-LAPW method, the quasi-harmonic Debye model was applied to determine the thermal properties including temperature dependence of bulk modulus, thermal expansion coefficient, specific heats at constant volume and constant pressure. No experimental data are available and our results are considered as purely predictive.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 42, Issue 3, May 2008, Pages 416–420
نویسندگان
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