Effect of size-dependent grain structures on the dynamics of nanoparticle coalescence

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[1] [1,Zhang, Yiyang

[2] 1,Li, Shuiqing

[3] Yan, Wen

[4] Tse, Stephen D.

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Li, S. (lishuiqing@tsinghua.edu.cn) | 1600年 / American Institute of Physics Inc.卷 / 111期

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The effect of grain structure on the coalescence dynamics of anatase TiO2 nanoparticles at different temperatures is investigated using classical molecular dynamics (MD) simulation. Examination of local-lattice-orientation distributions reveals that the grain morphology of particles is highly dependent on size. For a single anatase nanoparticle below the melting temperature; an amorphous-to-crystalline transition occurs for diameters ranging from 2 to 2.5 nm as temperature increases. Below the transition diameter (for a given temperature); the entire nanoparticle is amorphous. Above the transition diameter; the nanoparticle consists of a crystalline core and an amorphous shell (4-6 Å). Considering that such grain-structure characteristics may lead to different dynamic behaviors; the coalescence between pairs of 2 nm-2 nm; 3; nm-3; nm; and 2 nm-3 nm nanoparticles is investigated. For 2 nm-2 nm nanoparticle coalescence; the process is independent of initial temperature and is seemingly viscosity-controlled with a dynamic temperature rise due to energy transfer from surface to internal kinetic (thermal). For 3 nm-3 nm nanoparticle coalescence; the process is sensitive to initial temperature. Above the melting temperature; the dynamics are similar to the 2 nm-2 nm amorphous case. Just below the melting point; coalescence consists of melting of the crystalline cores with subsequent large increase in temperature due to recrystallization. For 2 nm-3 nm nanoparticle coalescence; recrystallization of the 2 nm particle significantly increases the total temperature compared to the 2 nm-2 nm case. © 2012 American Institute of Physics;

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