کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
4964556 | 1447812 | 2017 | 18 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Molecular dynamics simulation and first principles calculations of radiation-induced Cu clusters in Fe-3 at.% Cu alloy
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Molecular dynamics (MD) simulations of displacement cascades in Fe-3 at.% Cu alloy were carried out with various primary knocked-on atom (PKA) energies at different temperature. The results showed that if PKA energy was lower than 20Â keV, no stable clusters of Cu was found. However, when energy equaled to 20Â keV, Cu cluster containing seven Cu atoms was found and Cu cluster could be stabilized after 5Â ps. MD simulations and first principles calculations showed that irradiation-induced vacancies played a key role in the formation of the Cu cluster, and Cu atoms congregation decreased the energy of systems.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computer Physics Communications - Volume 211, February 2017, Pages 41-44
Journal: Computer Physics Communications - Volume 211, February 2017, Pages 41-44
نویسندگان
Guocai Lv, Yanjing Su,