کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1686999 1010637 2009 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Modification of a shell model for the study of the radiation effects in BaTiO3
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد سطوح، پوشش‌ها و فیلم‌ها
پیش نمایش صفحه اول مقاله
Modification of a shell model for the study of the radiation effects in BaTiO3
چکیده انگلیسی

In order to study the radiation effects in BaTiO3 ferroelectric crystal, a previously developed shell model is modified. The modifications include adding the ZBL universal potentials at short distances and distance-dependent spring constants for core–shell interactions. The phase transition sequences in BaTiO3 were correctly reproduced using molecular dynamics simulations with this modified shell model. Also, the calculated Frenkel pair formation energies agree well with results obtained by first principles calculations, which suggests that this model is suitable for the simulation of the radiation effects in BaTiO3. The dependence of polarization on the number of oxygen vacancies was also studied.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms - Volume 267, Issue 18, 15 September 2009, Pages 3090–3093
نویسندگان
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