کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
6743063 1429322 2018 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Molecular dynamics simulation on stability and diffusivity of hydrogen around a <111> symmetric tilt grain boundary in bcc-Fe
موضوعات مرتبط
مهندسی و علوم پایه مهندسی انرژی مهندسی انرژی و فناوری های برق
پیش نمایش صفحه اول مقاله
Molecular dynamics simulation on stability and diffusivity of hydrogen around a <111> symmetric tilt grain boundary in bcc-Fe
چکیده انگلیسی
The effects of the grain boundary (GB) on the stability and diffusivity of hydrogen in bcc-Fe are investigated via a molecular dynamics (MD) simulation focusing on the symmetric tilt Σ19b, <111> 46.8°, {5 -3 -2} GB. MD simulation results show that H atoms are trapped around the GB and the binding energy per H atom is weakly dependent on the hydrogen concentration at the GB. In hydrogen diffusivity, the Σ19b GB induces an anisotropy reflecting its structure, and the diffusion on the GB becomes one-dimensional. For each diffusion direction, the effective hydrogen diffusivity shows a characteristic dependence on the hydrogen concentration in the system, which can be explained by two phenomena: trapping effect by the GB and blocking effect on the GB.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Fusion Engineering and Design - Volume 131, June 2018, Pages 105-110
نویسندگان
, , ,