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Role of atomic charge transfer on sintering of TiO2 nanoparticles: Variable-charge molecular dynamics
https://nitech.repo.nii.ac.jp/records/4891
https://nitech.repo.nii.ac.jp/records/4891cf86555e-ad88-42e0-a1ba-fc85ecd8cc0f
| 名前 / ファイル | ライセンス | アクション |
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本文_fulltext (441.2 kB)
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Copyright (2000) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.The following article appeared in Journal of Applied Physics, 88(10), pp.6011- 6015 ; 1999 and may be found at http://link.aip.org/link/?jap/88/6011
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||||||||||||||||
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| 公開日 | 2012-11-07 | |||||||||||||||||||
| タイトル | ||||||||||||||||||||
| タイトル | Role of atomic charge transfer on sintering of TiO2 nanoparticles: Variable-charge molecular dynamics | |||||||||||||||||||
| 言語 | en | |||||||||||||||||||
| 言語 | ||||||||||||||||||||
| 言語 | eng | |||||||||||||||||||
| 資源タイプ | ||||||||||||||||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||||||||||||||||
| 資源タイプ | journal article | |||||||||||||||||||
| 著者 |
Ogata, Shuji
× Ogata, Shuji
× Iyetomi, Hiroshi
× Tsuruta, Kenji
× Shimojo, Fuyuki
× Nakano, Aiichiro
× Kalia, Rajiv K.
× Vashishta, Priya
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| 著者別名 | ||||||||||||||||||||
| 姓名 | 尾形, 修司 | |||||||||||||||||||
| bibliographic_information |
en : JOURNAL OF APPLIED PHYSICS 巻 88, 号 10, p. 6011-6015, 発行日 2000-11-15 |
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| 出版者 | ||||||||||||||||||||
| 出版者 | American Institute of Physics | |||||||||||||||||||
| 言語 | en | |||||||||||||||||||
| ISSN | ||||||||||||||||||||
| 収録物識別子タイプ | ISSN | |||||||||||||||||||
| 収録物識別子 | 0021-8979 | |||||||||||||||||||
| item_10001_source_id_32 | ||||||||||||||||||||
| 収録物識別子タイプ | NCID | |||||||||||||||||||
| 収録物識別子 | AA00693547 | |||||||||||||||||||
| 出版タイプ | ||||||||||||||||||||
| 出版タイプ | VoR | |||||||||||||||||||
| 出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||||||||||||||||
| 内容記述 | ||||||||||||||||||||
| 内容記述タイプ | Other | |||||||||||||||||||
| 内容記述 | 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. | |||||||||||||||||||
| 言語 | en | |||||||||||||||||||
