کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1527686 | 995393 | 2007 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical simulation of the interaction between neighboring oxygen ions for cation and anion-doped c-ZrO2
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Theoretical calculations of the interaction between neighboring oxygen ions for selected clusters were performed by the density functional method (DFT/B3LYP) in order to investigate the stable effect of single and mixed doped c-ZrO2. The Mulliken charge population numbers of oxygen ions for undoped, cation-doped, anion-doped and co-doped c-ZrO2 were discussed. Theoretical results indicate that the stable ability of doped c-ZrO2 could be described as the Coulomb repulsive force between neighboring oxygen ions (fc), which agrees well with the experimental data. Moreover, the effect of third phase cation and/or anion-doped zirconia complex materials was successfully expounded by this method, especially on the conductivity decrease of the 8YSZ system with increasing SiC content.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Materials Chemistry and Physics - Volume 103, Issue 1, 15 May 2007, Pages 28-34
Journal: Materials Chemistry and Physics - Volume 103, Issue 1, 15 May 2007, Pages 28-34
نویسندگان
Shougang Chen, Daoping Wang, Meiyan Yu, Baoge Hu, Xin Wang, Yingcai Liu, Yansheng Yin,