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  1. 数理物質系 (Faculty of Pure and Applied Sciences)
  2. 西堀 英治 (Nishibori Eiji)
  1. 数理物質系 (Faculty of Pure and Applied Sciences)
  2. 笠井 秀隆 (Kasai Hidetaka)
  1. コンテンツタイプ (Contents Type)
  2. 雑誌発表論文等 (Journal article, etc.)
  3. S~
  4. Scientific reports

Tightly binding valence electron in aluminum observed through X-ray charge density study

http://hdl.handle.net/2241/00153560
0fa1258b-a18d-4750-a57f-237546622fae
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SR_8-11964.pdf SR_8-11964 (2.4 MB)
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item type Journal Article(1)
公開日 2018-10-16
タイトル
タイトル Tightly binding valence electron in aluminum observed through X-ray charge density study
言語
言語 eng
資源タイプ
タイプ journal article
著者 Sasaki, Tomoaki

× Sasaki, Tomoaki

WEKO 201103

Sasaki, Tomoaki

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Kasai, Hidetaka

× Kasai, Hidetaka

WEKO 201104

Kasai, Hidetaka

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Nishibori, Eiji

× Nishibori, Eiji

WEKO 201105

Nishibori, Eiji

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著者別名 笠井, 秀隆

× 笠井, 秀隆

WEKO 204142
e-Rad 80634807
筑波大学研究者総覧 0000003717

笠井, 秀隆

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西堀, 英治

× 西堀, 英治

WEKO 124022
e-Rad 10293672
筑波大学研究者総覧 0000003595

西堀, 英治

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抄録
内容記述 Accurate and high reciprocal resolution experimental structure factors of aluminum were determined from a synchrotron powder X-ray diffraction data measured at 30 K with sin θ/λ < 2.31 Å−1. The structure factors have small deviations from independent atom model in sin θ/λ < 0.83 Å−1. Theoretical structure factors were prepared using density functional theoretical calculations by full potential linearized augmented plane wave method. The deviation between experimental and theoretical data was also observed at around sin θ/λ ≈ 0.4 Å−1. The charge density was determined by an extended Hansen-Coppens multipole modeling using experimental and theoretical structure factors. Charge density maxima at tetrahedral site were observed in both experimental and theoretical deformation density. The charge-density difference peaks indicating directional bonding formation were observed in the difference density between experiment and theory. The present study reveals tight binding like character of valence electron of aluminum. The fact will provide a crucial information for development of high-performance aluminum alloy.
書誌情報 en : Scientific Reports

巻 8, p. 11964, 発行日 2018-08
ISSN
収録物識別子 2045-2322
PubMed番号
関連識別子
関連識別子 30097629
DOI
関連識別子
関連識別子 10.1038/s41598-018-30470-1
権利
権利情報 © The Author(s) 2018
権利
権利情報 This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Cre- ative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not per- mitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/
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出版者 Nature Publishing Group
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