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

  • Shuji Ogata (a1), Hiroshi Iyetomi (a2), Kenji Tsuruta (a3), Fuyuki Shimojo (a4), Aiichiro Nakano (a5), Priya Vashishta (a5), Rajiv K. Kalia (a5) and Chun-K. Loong (a6)...

Abstract

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

  • Shuji Ogata (a1), Hiroshi Iyetomi (a2), Kenji Tsuruta (a3), Fuyuki Shimojo (a4), Aiichiro Nakano (a5), Priya Vashishta (a5), Rajiv K. Kalia (a5) and Chun-K. Loong (a6)...

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