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Initial Stages of Sintering of TiO2 Nanoparticles: Variable-Charge Molecular Dynamics Simulations

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Variable-charge molecular dynamics simulation of 32 TiO2-nanoparticles with diameter 60Å is performed for 40 ps at 1 GPa and 1,400 K for both rutile and anatase phases, to investigate their phase-dependent sintering mechanisms. In the rutile case, the nanoparticles rotate around their centers during the first 20 ps. Varying degrees of neck formation between neighboring rutile-nanoparticles are found at ∼ 40 ps. In the anatase case, the nanoparticles maintain their original orientations. Similar degrees of neck formation are observed at contacting regions of the anatase nanoparticles.

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Authors and Affiliations

  1. Department of Applied Sciences, Yamaguchi University, Ube, 755-8611, Japan

    Shuji Ogata

  2. Department of Physics, Niigata University, Niigata, 950-2181, Japan

    Hiroshi Iyetomi

  3. Department of Electrical and Electronic Engineering, Okayama University, Okayama, 700-8530, Japan

    Kenji Tsuruta

  4. Faculty of Integrated Arts and Sciences, Hiroshima University, Higashi-Hiroshima, 739-8521, Japan

    Fuyuki Shimojo

  5. Concurrent Computing Laboratory for Materials Simulations, Louisiana State University, Baton Rouge, LA, 70803-4001, USA

    Aiichiro Nakano, Priya Vashishta & Rajiv K. Kalia

  6. Argonne National Laboratory, Argonne, IL, 60439, USA

    Chun-K. Loong

Authors
  1. Shuji Ogata
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  2. Hiroshi Iyetomi
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  3. Kenji Tsuruta
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  4. Fuyuki Shimojo
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  5. Aiichiro Nakano
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  6. Priya Vashishta
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  7. Rajiv K. Kalia
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  8. Chun-K. Loong
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Ogata, S., Iyetomi, H., Tsuruta, K. et al. Initial Stages of Sintering of TiO2 Nanoparticles: Variable-Charge Molecular Dynamics Simulations. MRS Online Proceedings Library 634, 761 (2000). https://doi.org/10.1557/PROC-634-B7.6.1

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  • DOI: https://doi.org/10.1557/PROC-634-B7.6.1

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