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

Published online by Cambridge University Press:  14 March 2011

Shuji Ogata ,
Hiroshi Iyetomi ,
Kenji Tsuruta ,
Fuyuki Shimojo ,
Aiichiro Nakano ,
Priya Vashishta ,
Rajiv K. Kalia  and
Chun-K. Loong
Shuji Ogata
Affiliation:
Department of Applied Sciences, Yamaguchi University, Ube 755-8611, Japan
Hiroshi Iyetomi
Affiliation:
Department of Physics, Niigata University, Niigata 950-2181, Japan
Kenji Tsuruta
Affiliation:
Department of Electrical and Electronic Engineering, Okayama University, Okayama 700-8530, Japan
Fuyuki Shimojo
Affiliation:
Faculty of Integrated Arts and Sciences, Hiroshima University, Higashi-Hiroshima 739-8521, Japan
Aiichiro Nakano
Affiliation:
Concurrent Computing Laboratory for Materials Simulations, Louisiana State University, Baton Rouge, LA 70803-4001, U.S.A
Priya Vashishta
Affiliation:
Concurrent Computing Laboratory for Materials Simulations, Louisiana State University, Baton Rouge, LA 70803-4001, U.S.A
Rajiv K. Kalia
Affiliation:
Concurrent Computing Laboratory for Materials Simulations, Louisiana State University, Baton Rouge, LA 70803-4001, U.S.A
Chun-K. Loong
Affiliation:
Argonne National Laboratory, Argonne, IL 60439, U.S.A
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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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