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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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 634: Symposium B – Structure and Mechanical Properties of Nanophase Materials-Theory & Computer Simulations vs. Experiment , 2000 , B7.6.1
Copyright
Copyright © Materials Research Society 2001

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References

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