کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1569410 1514255 2007 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Validation of potential models for Li2O in classical molecular dynamics simulation
موضوعات مرتبط
مهندسی و علوم پایه مهندسی انرژی انرژی هسته ای و مهندسی
پیش نمایش صفحه اول مقاله
Validation of potential models for Li2O in classical molecular dynamics simulation
چکیده انگلیسی

Four Buckingham-type pairwise potential models for Li2O were assessed by molecular static and dynamics simulations. In the static simulation, all models afforded acceptable agreement with experimental values and ab initio calculation results for the crystalline properties. Moreover, the superionic phase transition was realized in the dynamics simulation. However, the Li diffusivity and the lattice expansion were not adequately reproduced at the same time by any model. When using these models in future radiation simulation, these features should be taken into account, in order to reduce the model dependency of the results.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Nuclear Materials - Volumes 367–370, Part A, 1 August 2007, Pages 263–268
نویسندگان
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