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Oxidation of aluminum nanoclusters
https://nitech.repo.nii.ac.jp/records/5252
https://nitech.repo.nii.ac.jp/records/52522c42cddf-6b54-422c-8fe3-899beec42141
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
本文_fulltext (2.2 MB)
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(c)2005 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 | 2012-11-07 | |||||||||||||||||
| タイトル | ||||||||||||||||||
| タイトル | Oxidation of aluminum nanoclusters | |||||||||||||||||
| 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 |
Campbell, Timothy J.
× Campbell, Timothy J.
× Aral, Gurcan
× Ogata, Shuji
× Kalia, Rajiv K.
× Nakano, Aiichiro
× Vashishta, Priya
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| 著者別名 | ||||||||||||||||||
| 姓名 | 尾形, 修司 | |||||||||||||||||
| 書誌情報 |
en : PHYSICAL REVIEW B 巻 71, 号 20, p. 205413-1-205413-14, 発行日 2005-05-26 |
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| 出版者 | ||||||||||||||||||
| 出版者 | American Physical Society | |||||||||||||||||
| 言語 | en | |||||||||||||||||
| ISSN | ||||||||||||||||||
| 収録物識別子タイプ | ISSN | |||||||||||||||||
| 収録物識別子 | 2469-9950 | |||||||||||||||||
| item_10001_source_id_32 | ||||||||||||||||||
| 収録物識別子タイプ | NCID | |||||||||||||||||
| 収録物識別子 | AA11187113 | |||||||||||||||||
| 出版タイプ | ||||||||||||||||||
| 出版タイプ | VoR | |||||||||||||||||
| 出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||||||||||||||
| item_10001_relation_34 | ||||||||||||||||||
| 関連タイプ | isIdenticalTo | |||||||||||||||||
| 識別子タイプ | DOI | |||||||||||||||||
| 関連識別子 | http://dx.doi.org/10.1103/PhysRevB.71.205413 | |||||||||||||||||
| 関連名称 | 10.1103/PhysRevB.71.205413 | |||||||||||||||||
| 内容記述 | ||||||||||||||||||
| 内容記述タイプ | Other | |||||||||||||||||
| 内容記述 | The dynamics of oxidation of aluminum nanoclusters (20 nm diameter) is investigated using a parallel molecular dynamics approach based on variable charge interatomic interactions due to Streitz and Mintmire that include both ionic and covalent effects. Simulations are performed for both canonical ensembles for molecular oxygen (O2) environments and microcanonical ensembles for molecular (O2) and atomic (O1) oxygen environments. Structural and dynamic correlations in the oxide region are calculated, as well as the evolution of charges, surface oxide thickness, diffusivities of atoms, and local stresses. In the microcanonical ensemble, the oxidizing reaction becomes explosive in both molecular and atomic oxygen environments due to the enormous energy release associated with Al-O bonding. Local stresses in the oxide scale cause rapid diffusion of aluminum and oxygen atoms. Analyses of the oxide scale reveal significant charge transfer and a variation of local structures from the metal-oxide interface to the oxide-environment interface. In the canonical ensemble, oxide depth grows linearly in time until ?30 ps, followed by saturation of oxide depth as a function of time. An amorphous oxide layer of thickness ?40 A is formed after 466 ps, in good agreement with experiments. The average mass density in the oxide scale is 75% of the bulk alumina density. Evolution of structural correlation in the oxide is analyzed through radial distribution and bond angles. Through detailed analyses of the trajectories of O atoms and their formation of O Aln structures, we propose a three-step process of oxidative percolation that explains deceleration of oxide growth in the canonical ensemble. | |||||||||||||||||
| 言語 | en | |||||||||||||||||
