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Environmental effects of H2O on fracture initiation in silicon: A hybrid electronic-density-functional/molecular-dynamics study
https://nitech.repo.nii.ac.jp/records/5194
https://nitech.repo.nii.ac.jp/records/5194c1c0d300-d9f3-4016-b1e7-5182b17368a5
| 名前 / ファイル | ライセンス | アクション |
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本文_fulltext (542.6 kB)
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Copyright (2004) 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, 95(10), pp.5316- 5323 ; 2004 and may be found at http://link.aip.org/link/?jap/95/5316
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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 | Environmental effects of H2O on fracture initiation in silicon: A hybrid electronic-density-functional/molecular-dynamics study | |||||||||||||||
| 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
× 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 95, 号 10, p. 5316-5323, 発行日 2004-05-15 |
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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 | |||||||||||||||
| 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/10.1063/1.1689004 | |||||||||||||||
| 関連名称 | 10.1063/1.1689004 | |||||||||||||||
| 内容記述 | ||||||||||||||||
| 内容記述タイプ | Other | |||||||||||||||
| 内容記述 | A hybrid quantum-mechanical/molecular-dynamics simulation is performed to study the effects of environmental molecules on fracture initiation in silicon. A (110) crack under tension (mode-I opening) is simulated with multiple H2O molecules around the crack front. Electronic structure near the crack front is calculated with density functional theory. To accurately model the long-range stress field, the quantum-mechanical description is embedded in a large classical molecular-dynamics simulation. The hybrid simulation results show that the reaction of H2O molecules at a silicon crack tip is sensitive to the stress intensity factor K. For K=0.4MPa, an H2O molecule either decomposes and adheres to dangling-bond sites on the crack surface or oxidizes Si, resulting in the formation of a Si-O-Si structure. For a higher K value of 0.5MPa, an H2O molecule either oxidizes or breaks a Si-Si bond. | |||||||||||||||
| 言語 | en | |||||||||||||||
