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Dynamics of Oxidation of Aluminum Nanoclusters using Variable Charge Molecular-Dynamics Simulations on Parallel Computers
https://nitech.repo.nii.ac.jp/records/4705
https://nitech.repo.nii.ac.jp/records/4705527162f7-0f9f-4730-a966-1eec6b9f4548
名前 / ファイル | ライセンス | アクション |
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本文_fulltext (172.6 kB)
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(c)1999 The American Physical Society
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2012-02-10 | |||||
タイトル | ||||||
言語 | en | |||||
タイトル | Dynamics of Oxidation of Aluminum Nanoclusters using Variable Charge Molecular-Dynamics Simulations on Parallel Computers | |||||
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 |
Campbell, Timothy
× Campbell, Timothy× Kalia, Rajiv K.× Nakano, Aiichiro× Vashishta, Priya× Ogata, Shuji× Rodgers, Stephen T. |
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著者別名 | ||||||
姓名 | 尾形, 修司 | |||||
書誌情報 |
PHYSICAL REVIEW LETTERS 巻 82, 号 24, p. 4866-4869, 発行日 1999-06-14 |
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出版者 | ||||||
出版者 | American Physical Society | |||||
ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 00319007 | |||||
書誌レコードID(NCID) | ||||||
収録物識別子タイプ | NCID | |||||
収録物識別子 | AA00773679 | |||||
著者版フラグ | ||||||
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 | Oxidation of aluminum nanoclusters is investigated with a parallel molecular-dynamics approach based on dynamic charge transfer among atoms. Structural and dynamic correlations reveal that significant charge transfer gives rise to large negative pressure in the oxide which dominates the positive pressure due to steric forces. As a result, aluminum moves outward and oxygen moves towards the interior of the cluster with the aluminum diffusivity 60% higher than that of oxygen. A stable 40 A thick amorphous oxide is formed; this is in excellent agreement with experiments. | |||||
フォーマット | ||||||
内容記述タイプ | Other | |||||
内容記述 | application/pdf |