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  1. B200 工学部/工学研究科
  2. B200a 雑誌掲載論文
  3. 学術雑誌

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
05a20076-ed58-4508-9a88-3779e510ccd1
名前 / ファイル ライセンス アクション
2017PhilMag-Nakamura.pdf 2017PhilMag-Nakamura.pdf ファイル公開:2018/02/21 (6.7 MB)
Item type 学術雑誌論文 / Journal Article(1)
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
著者 Nakamura, Atsutomo

× Nakamura, Atsutomo

WEKO 72946

Nakamura, Atsutomo

Search repository
Ukita, Masaya

× Ukita, Masaya

WEKO 72947

Ukita, Masaya

Search repository
Shimoda, Naofumi

× Shimoda, Naofumi

WEKO 72948

Shimoda, Naofumi

Search repository
Furushima, Yuho

× Furushima, Yuho

WEKO 72949

Furushima, Yuho

Search repository
Toyoura, Kazuaki

× Toyoura, Kazuaki

WEKO 72950

Toyoura, Kazuaki

Search repository
Matsunaga, Katsuyuki

× Matsunaga, Katsuyuki

WEKO 72951

Matsunaga, Katsuyuki

Search repository
権利
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 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.
内容記述タイプ Abstract
出版者
出版者 Taylor & Francis
言語
言語 eng
資源タイプ
資源タイプresource http://purl.org/coar/resource_type/c_6501
タイプ journal article
ISSN
収録物識別子タイプ ISSN
収録物識別子 1478-6435
書誌情報 Philosophical Magazine

巻 97, 号 16, p. 1281-1310, 発行日 2017-02-21
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
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