Molecular dynamics study of nitrogen diffusion in nanocrystalline iron

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• 作者：Naiyer Razmara ; Roghayeh Mohammadzadeh
• 关键词：Nitrogen diffusion ; Molecular dynamics ; Bcc iron ; Activation energy
• 刊名：Journal of Molecular Modeling
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：23
• 期：1
• 全文大小：
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Computer Applications in Chemistry; Molecular Medicine; Computer Appl. in Life Sciences; Characterization and Evaluation of Materials; Theoretical and Computational Chemistry;
• 出版者：Springer Berlin Heidelberg
• ISSN：0948-5023
• 卷排序：23

文摘

To obtain a deeper understanding of the production of advanced high-nitrogen steels, the diffusivity of nitrogen in bcc iron was investigated at the nanoscale by molecular dynamics (MD) simulation using the modified embedded-atom method (MEAM) interatomic potential. The diffusivity of nitrogen was calculated by mean square displacement (MSD) at different temperatures (773–1473 K) and nitrogen concentrations (0.23, 0.77, and 1.50 wt.%). The results show that the diffusion coefficient increases with temperature and decreases with increasing nitrogen concentration. The temperature dependence of the diffusion coefficient according to the Arrhenius equation was obtained. Activation energies and pre-exponential factors for different nitrogen concentrations were derived from the diffusion coefficient.