کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
7705335 1497293 2018 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Hydrogen diffusion and vacancy clusterization in iron
ترجمه فارسی عنوان
انتشار هیدروژن و خوشه بندی خالی در آهن
کلمات کلیدی
انتشار هیدروژن، خوشه بندی خوشه، اهن، شبیه سازی،
موضوعات مرتبط
مهندسی و علوم پایه شیمی الکتروشیمی
چکیده انگلیسی
Molecular statics and molecular dynamics simulations were performed to study hydrogen diffusion and vacancy clustering in alpha iron. In particular, it was found that hydrogen atom binds very strongly with vacancies, rather than other hydrogen atoms. The monovacancies were inclined to form the VH4, VH3, VH2 and VH1 complexes, rather than VH6 in the range of our simulated temperatures. The rate of hydrogen diffusion was apparently reduced in the presence of vacancies, while the vacancy trap effect was gradually weakened with increasing temperature. The presence of vacancies changes the diffusion mechanism of H atoms. Moreover, we found that vacancy clusters tended to be formed at the moderate range of temperatures, and fewer clusters were observed at either low or high temperatures. The number of vacancy clusters reduced, while hydrogen-vacancy clusters were gradually created with the increase of hydrogen concentration.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: International Journal of Hydrogen Energy - Volume 43, Issue 32, 9 August 2018, Pages 15378-15385
نویسندگان
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