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Molecular Dynamics Simulation of Sintering Dynamics of Many TiO\(_{2}\) Nanoparticles

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Abstract

The sintering processes of many TiO\(_{2}\) nanoparticles in chains of both solid and liquid phases have been studied in detail via molecular dynamics simulation. For the liquid phase, a modified correlation for the characteristic sintering time of multi-particle chains is obtained by including a correction factor of \((N/2)^{1/3}\), where N is the number of primary particles. The temperature rise during sintering is found to be linearly proportional to \((1-N^{-1/3})\). Moreover, this study provides a way to calculate the surface energy of nanoparticles of small diameters in liquid phase, which is experimentally unattainable. For the solid phase, sintering induced nucleation is observed for \(N \ge 4\) cases both at \(T_{0 }= 1220\) and 960 K with a sharp increase in the temperature and a decrease in the potential energy. The formation of rutile from nucleation of many solid amorphous particles through sintering is observed for the first time.

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Acknowledgments

Support from the Major Project of the National Science Foundation of China (Grant No. 51390493) and the Center for Combustion Energy at Tsinghua University is gratefully acknowledged. The simulations were partly performed on the Tsinghua High-Performance Parallel Computer supported by the Tsinghua National Laboratory for Information Science and Technology and partly on ARCHER funded under the EPSRC Project “UK Consortium on Mesoscale Engineering Sciences (UKCOMES)” (Grant No. EP/L00030X/1).

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Authors and Affiliations

  1. Center for Combustion Energy, Key Laboratory for Thermal Science and Power Engineering of Ministry of Education, Tsinghua University, Beijing, 100084, China

    Qian Mao & K. H. Luo

  2. Department of Mechanical Engineering, University College London, Torrington Place, London, WC1E 7JE, UK

    K. H. Luo

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  1. Qian Mao
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Correspondence to K. H. Luo.

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Mao, Q., Luo, K.H. Molecular Dynamics Simulation of Sintering Dynamics of Many TiO\(_{2}\) Nanoparticles. J Stat Phys 160, 1696–1708 (2015). https://doi.org/10.1007/s10955-015-1304-z

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  • DOI: https://doi.org/10.1007/s10955-015-1304-z

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