کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7746826 | 1498294 | 2013 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab-initio molecular dynamics simulation of δ-Bi3YO6
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
الکتروشیمی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Ab-initio molecular dynamics (MD) study of oxygen ion diffusion in the oxide ion conducting solid electrolyte δ-Bi3YO6 is presented. Vacancy ordering models were tested by structure relaxation and that for < 111 > vacancy pairs was found to have the highest total energy per atom, while those for < 110 >, < 100 > and random vacancy distributions were found to have similar energies. Evidence for polarization of bismuth charge density is seen for < 100 > and < 110 > vacancy pair configurations, consistent with stereochemical activity of the Bi 6s2 lone pair. MD studies of oxygen diffusion were carried out at three temperatures. Vacancy pair alignments during these simulations were predominantly in the < 110 > direction, consistent with previous neutron total scattering results.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Ionics - Volumes 245â246, 1 September 2013, Pages 43-48
Journal: Solid State Ionics - Volumes 245â246, 1 September 2013, Pages 43-48
نویسندگان
M. Krynski, W. Wrobel, J.R. Dygas, J. Wrobel, M.Malys M.Malys, P. Åpiewak, K.J. Kurzydlowski, F. Krok, I. Abrahams,