کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
7964668 1514176 2016 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Non-equilibrium properties of interatomic potentials in cascade simulations in tungsten
ترجمه فارسی عنوان
خواص غیر تعادل پتانسیل های اتمی در شبیه سازی آبشار در تنگستن
موضوعات مرتبط
مهندسی و علوم پایه مهندسی انرژی انرژی هسته ای و مهندسی
چکیده انگلیسی
The reliability of atomistic simulations of primary radiation damage hinges on the quality of the interatomic potential. However, irradiation induced collision cascades involve strongly non-equilibrium processes, and thus depend on properties of potentials not usually included in the potential fitting. Here, we compare the predictions of five interatomic potentials for tungsten in cascade simulations with primary knock-on energies ranging from threshold energies for defect production, up to 200 keV. The highest energies represent the energetic recoils induced by the 14 MeV fusion neutron irradiation. We further compare properties related to dynamic collisions predicted by the different potentials to DFT calculations, to assess the accuracy of these predictions. We also present two hardened versions of a recent EAM-type potential, and demonstrate explicitly the importance of carefully adjusting the range of the potential at interaction distances smaller than those included in the fitting of potentials to equilibrium properties.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Nuclear Materials - Volume 470, March 2016, Pages 119-127
نویسندگان
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