Size effect on the oxidation of aluminum nanoparticle: Multimillion-atom reactive molecular dynamics simulations

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[1] Li, Ying

[2] Kalia, Rajiv K.

[3] Nakano, Aiichiro

[4] Vashishta, Priya

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| 1600年 / American Institute of Physics Inc.卷 / 114期

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The size effect in the oxidation of aluminum nanoparticles (Al-NPs) has been observed experimentally; however; the mechano-chemistry and the atomistic mechanism of the oxidation dynamics remain elusive. We have performed multimillion atom reactive molecular dynamics simulations to investigate the oxidation dynamics of Al-NPs (diameters; D; 26; 36; and 46 nm) with the same shell thickness (3 nm). Analysis of alumina shell structure reveals that the shell of Al-NPs does not break or shatter; but only deforms during the oxidation process. The deformation depends slightly on the size of Al-NP. This reaction from the oxidation heats the Al-NP to a temperature of T > 5000 K. Ejection of Al atoms from shell starts earlier in small Al-NPs - at t0 = 0.18; 0.28 and 0.42 ns for D = 26; and; 46; nm; when they all have the same shell temperature of 2900 K. As the oxidation dynamics proceeds; the total system temperature (including the environmental oxygen) increases monotonically; the time derivative of the total temperature; (dTsystem/dt); reaches a maximum at t1 = 0.20; 0.32 and 0.51 ns for D = 26; 36 and 46 nm. At this peak value of (dTsystem/dt); the shell temperature for the three Al-NPs are 3100 K; 3300; K; 3500; respectively. The time lag between t1 and t0 is 0.02; 0.04 and 0.09 ns for D = 26; 36 and 46 nm clearly indicates the size effect. © 2013 © 2013 Author(s);

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