کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1278212 1497617 2009 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Numerical simulation of hydrogen atom transport in thick nickel membrane using semi-empirical quantum model
موضوعات مرتبط
مهندسی و علوم پایه شیمی الکتروشیمی
پیش نمایش صفحه اول مقاله
Numerical simulation of hydrogen atom transport in thick nickel membrane using semi-empirical quantum model
چکیده انگلیسی

The transport characteristics of hydrogen atoms are of significant interest within the energy industry. In this study, molecular dynamics (MD) simulations based on a semi-empirical quantum model are performed to examine the diffusion of hydrogen in a dense nickel membrane. The mean square displacement (MSD) and diffusion coefficients of the nickel and hydrogen atoms are derived at various temperatures in the range of 300–1800 K. The numerical results reveal the changes which take place in the transportation mechanism of the hydrogen atoms as a result of a temperature-induced variation in the lattice structure. It is shown that the transport of the hydrogen atoms changes from an interstitial diffusion mechanism at temperatures lower than 1200 K to a vacancy diffusion mechanism at temperatures of 1600–1800 K as result of a change in the nickel lattice from an ordered FCC structure to an amorphous-type structure.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: International Journal of Hydrogen Energy - Volume 34, Issue 24, December 2009, Pages 9824–9831
نویسندگان
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