Physical Chemistry Research، جلد ۵، شماره ۲، صفحات ۲۲۱-۲۳۷
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عنوان انگلیسی Molecular Dynamics Simulation of Al/NiO Thermite Reaction Using Reactive Force Field (ReaxFF)
چکیده انگلیسی مقاله In this work, the thermal reaction of aluminum (Al) and nickel oxide (NiO) was investigated by molecular dynamics simulations. Some effective features of reaction such as reaction temperature, the reaction mechanism, and diffusion rate of oxygen into aluminum structure were studied. ReaxFF force field was performed to study the Al/NiO thermite reaction behavior at five different temperatures (500, 900, 1100, 1200, and 1400 K). The results obtained from the molecular dynamics simulation predict that the reaction temperature for aluminum metal and nickel oxide mixture would be 1141 K, which is in a good agreement with that of the experimental value (i.e. 1148.8 K). In addition, the mean square displacement analysis suggests that the movement of aluminum atoms is less than that of oxygen and nickel atoms. The estimated diffusion coefficient of oxygen in the aluminum / nickel oxide thermite mixtures was 4.53 × 10-8 m2 s-1. The results show that the diffusion coefficients significantly increase, by increasing temperature.
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نویسندگان مقاله حسین عزیزی toupkanloo | azizi toupkanloo
university of neyshabur

منوچهر فتح الهی |
faculty of material and manufacturing technologies, malek ashtar university of technology, p.o. box 16765-3454, tehran, iran
سازمان اصلی تایید شده: دانشگاه صنعتی مالک اشتر (Malek ashtar university of technology)

نشانی اینترنتی http://www.physchemres.org/article_40619_a526f85781d734fa894725dbf7528594.pdf
فایل مقاله اشکال در دسترسی به فایل - ./files/site1/rds_journals/529/article-529-334088.pdf
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