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First-principles calculations on slip system activation in the rock salt structure: electronic origin of ductility in silver chloride
http://hdl.handle.net/2237/26855
http://hdl.handle.net/2237/2685505a20076-ed58-4508-9a88-3779e510ccd1
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
2017PhilMag-Nakamura.pdf ファイル公開：2018/02/21 (6.7 MB)
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||
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| 公開日 | 2017-08-01 | |||||
| タイトル | ||||||
| タイトル | First-principles calculations on slip system activation in the rock salt structure: electronic origin of ductility in silver chloride | |||||
| 言語 | en | |||||
| 著者 |
Nakamura, Atsutomo
× Nakamura, Atsutomo× Ukita, Masaya× Shimoda, Naofumi× Furushima, Yuho× Toyoura, Kazuaki× Matsunaga, Katsuyuki |
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| アクセス権 | ||||||
| アクセス権 | open access | |||||
| アクセス権URI | http://purl.org/coar/access_right/c_abf2 | |||||
| 権利 | ||||||
| 言語 | en | |||||
| 権利情報 | This is an Accepted Manuscript of an article published by Taylor & Francis Group in Philosophical Magazine on 21/02/2017, available online: http://www.tandfonline.com/10.1080/14786435.2017.1294270 | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | Plasticity of crystals | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | ionic crystals | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | first-principles calculations | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | generalised stacking fault (GSF) | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | crystal orbital Hamilton population (COHP) | |||||
| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | First principles calculations were performed to understand an electronic origin of high ductility in silver chloride (AgCl) with the rock salt structure. From calculations of generalised stacking fault energies for different slip systems, it was found that only the {1 1 0} slip system is favourably activated in sodium chloride (NaCl) with the same rock salt structure, whereas AgCl shows three kinds of possible slip systems along the direction on the {0 0 1}, {1 1 0}, and {1 1 1} planes, which is in excellent agreement with experiment. Detailed analyses of the electronic structures across slip planes showed that the more covalent character of bonding of Ag–Cl than Na–Cl tends to make the slip motion energetically favourable. It was also surprising to find out that strong Ag–Ag covalent bonds across the slip plane are formed in the {0 0 1}〈1 1 0〉 slip system in AgCl, which makes it possible to activate the multiple slip systems in AgCl. | |||||
| 言語 | en | |||||
| 出版者 | ||||||
| 出版者 | Taylor & Francis | |||||
| 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 | |||||
| 出版タイプ | ||||||
| 出版タイプ | AM | |||||
| 出版タイプResource | http://purl.org/coar/version/c_ab4af688f83e57aa | |||||
| DOI | ||||||
| 関連タイプ | isVersionOf | |||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | https://doi.org/10.1080/14786435.2017.1294270 | |||||
| ISSN | ||||||
| 収録物識別子タイプ | PISSN | |||||
| 収録物識別子 | 1478-6435 | |||||
| 書誌情報 |
en : Philosophical Magazine 巻 97, 号 16, p. 1281-1310, 発行日 2017-02-21 |
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| 著者版フラグ | ||||||
| 値 | author | |||||
| URI | ||||||
| 識別子 | http://dx.doi.org/10.1080/14786435.2017.1294270 | |||||
| 識別子タイプ | DOI | |||||
| URI | ||||||
| 識別子 | http://hdl.handle.net/2237/26855 | |||||
| 識別子タイプ | HDL | |||||
