کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1296692 | 1498349 | 2010 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A critical assessment of interatomic potentials for ceria with application to its elastic properties
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
الکتروشیمی
پیش نمایش صفحه اول مقاله
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چکیده انگلیسی
We critically assess the materials fidelity of six interatomic potentials for ceria, based on predicted lattice constants, thermal expansion, chemical expansion, dielectric properties, oxygen migration energy and mechanical properties. While, no potential can reproduce all fundamental properties, the Gotte (2007) and Grimes potentials display the combination of highest fidelity with the widest range of applicability. The simulations show that sub-stoichiometry leads to a significant softening of the elastic constant, which is consistent with the experimental results. Similar results are observed for doped-ceria systems.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Ionics - Volume 181, Issues 11–12, 29 April 2010, Pages 551–556
Journal: Solid State Ionics - Volume 181, Issues 11–12, 29 April 2010, Pages 551–556
نویسندگان
Haixuan Xu (徐海譞), Rakesh K. Behera, Yanli Wang (王艳丽), Fereshteh Ebrahimi, Susan B. Sinnott, Eric D. Wachsman, Simon R. Phillpot,