کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
7963428 1514147 2018 26 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Helium behavior in oxide dispersion strengthened (ODS) steel: Insights from ab initio modeling
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه مهندسی انرژی انرژی هسته ای و مهندسی
پیش نمایش صفحه اول مقاله
Helium behavior in oxide dispersion strengthened (ODS) steel: Insights from ab initio modeling
چکیده انگلیسی
Using first-principles calculations, we systemically investigate the energetics and stability behavior of helium (He) atoms and small Hen (n = 2-4) clusters inside oxide dispersion strengthened (ODS) steel, as well as the incorporation of large amount of He atoms inside Y2O3 crystal. From the energetic point of view, He atom inside Y2O3 cluster is most stable, followed by the interstitial sites at the α-Fe/Y2O3 interface, and the tetrahedral interstitial sites inside α-Fe region. We further consider Hen (n = 2-4) clusters at the tetrahedral interstitial site surrounded by four Y atoms, which is the most stable site in the ODS steel model. The incorporation energies of all these Hen clusters are lower than that of single He atom in α-Fe, while the binding energy between two He atoms is relatively small. With insertion of 15 He atoms into 80-atom unit cell of Y2O3 crystal, the incorporation energy of He atoms is still lower than that of He4 cluster in α-Fe crystal. These theoretical results suggest that He atoms tend to aggregate inside Y2O3 clusters or at the α-Fe/Y2O3 interface, which is beneficial to prevent the He embrittlement in ODS steels.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Nuclear Materials - Volume 499, February 2018, Pages 71-78
نویسندگان
, , , , , , ,