MISC

2000年11月

Role of atomic charge transfer on sintering of TiO2 nanoparticles: Variable-charge molecular dynamics

JOURNAL OF APPLIED PHYSICS
  • S Ogata
  • ,
  • H Iyetomi
  • ,
  • K Tsuruta
  • ,
  • F Shimojo
  • ,
  • A Nakano
  • ,
  • RK Kalia
  • ,
  • P Vashishta

88
10
開始ページ
6011
終了ページ
6015
記述言語
英語
掲載種別
DOI
10.1063/1.1321785
出版者・発行元
AMER INST PHYSICS

The stability of surface structure and space-charge distribution in free TiO2 nanoparticles are investigated for both rutile and anatase phases using a variable-charge interaction potential in which atomic charges vary dynamically depending on their environment. We find the dynamic charge transfer: (i) enhances atomic diffusion at surfaces of the spherical nanoparticles at high temperatures; and (ii) creates additional repulsive force between the two nanospheres through formation of a double-charge surface layer in each nanosphere. The surface diffusion due to the charge transfer clearly distinguishes the two nanospheres with different underlying crystalline structures; the surface diffusion constant of the anatase sphere is almost three times as great as that of the rutile sphere. Variable-charge molecular dynamics simulations are then applied to sintering of two TiO2 nanospheres. It turns out that the enhanced surface diffusion in the anatase nanosphere at high temperatures significantly promotes neck formation between the two spheres. (C) 2000 American Institute of Physics. [S0021-8979(00)08323-7].

リンク情報
DOI
https://doi.org/10.1063/1.1321785
CiNii Articles
http://ci.nii.ac.jp/naid/80012090750
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000165068700078&DestApp=WOS_CPL
ID情報
  • DOI : 10.1063/1.1321785
  • ISSN : 0021-8979
  • CiNii Articles ID : 80012090750
  • Web of Science ID : WOS:000165068700078

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