کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5102821 | 1480091 | 2017 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Grain boundary and lattice diffusion in nanocrystal α-iron: An atomistic simulation study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
ریاضیات
فیزیک ریاضی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Grain boundary and lattice diffusion in nanocrystal α-iron: An atomistic simulation study Grain boundary and lattice diffusion in nanocrystal α-iron: An atomistic simulation study](/preview/png/5102821.png)
چکیده انگلیسی
To obtain fundamental understanding on the effect of grain boundaries on the diffusion kinetics, molecular dynamics simulations (MD) were carried out on single crystal and nanocrystal (with a mean grain size of 2.5 nm) bcc iron using the second nearest-neighbor modified embedded atom method (2NN-MEAM) interatomic potential. Self-diffusion coefficient in single crystal and nanocrystal samples were calculated in the temperature range from 350 K to 1000 K. A temperature-dependence of the diffusion coefficient according to the Arrhenius law was obtained for both lattice and grain boundary diffusion. By doing so, activation energies as well as pre-exponential factors were derived from the diffusion coefficients and compared to experimental data. MD simulation results show that diffusion rate of iron atoms in nanocrystal sample is 6 to 28 orders of magnitude greater than single crystal. The trajectory of iron atoms during diffusion process verified that diffusion occurs mostly in the grain boundaries of nanocrystal iron; suggesting that grain boundary diffusion is dominant in nanocrystal iron. Based on the obtained results pure grain boundary diffusion coefficient was calculated.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica A: Statistical Mechanics and its Applications - Volume 482, 15 September 2017, Pages 56-64
Journal: Physica A: Statistical Mechanics and its Applications - Volume 482, 15 September 2017, Pages 56-64
نویسندگان
Roghayeh Mohammadzadeh, Mina Mohammadzadeh,