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Variable-charge interatomic potentials for molecular-dynamics simulations of TiO2
https://nitech.repo.nii.ac.jp/records/4741
https://nitech.repo.nii.ac.jp/records/474157023ba6-e1a3-4e59-9723-d9638cad1838
| 名前 / ファイル | ライセンス | アクション |
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本文_fulltext (185.7 kB)
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Copyright (1999) 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, 86(6),pp.3036- 3041; 1999 and may be found at http://link.aip.org/link/?jap/86/3036
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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 | Variable-charge interatomic potentials for molecular-dynamics simulations of TiO2 | |||||||||||||||||||
| 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
× Kalia, Rajiv K.
× Nakano, Aiichiro
× Vashishta, Priya
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| 著者別名 | ||||||||||||||||||||
| 姓名 | 尾形, 修司 | |||||||||||||||||||
| bibliographic_information |
en : JOURNAL OF APPLIED PHYSICS 巻 86, 号 6, p. 3036-3041, 発行日 1999-09-15 |
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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 | An interatomic potential model has been developed for molecular-dynamics simulations of TiO2 (rutile) based on the formalism of Streitz and Mintmire [J. Adhes. Sci. Technol. 8, 853 (1994)], in which atomic charges vary dynamically according to the generalized electronegativity equalization principle. The present model potential reproduces the vibrational density of states, the pressure-dependent static dielectric constants, the melting temperature, and the surface relaxation of the rutile crystal, as well as the cohesive energy, the lattice constants, and the elastic moduli. We find the physical properties of rutile are significantly affected by dynamic charge transfer between Ti and O atoms. The potential allows us to perform atomistic simulations on nanostructured TiO2 with various kinds of interfaces (surfaces, grain boundaries, dislocations, etc.). | |||||||||||||||||||
| 言語 | en | |||||||||||||||||||
