2024-03-29T11:55:08Z
https://nagoya.repo.nii.ac.jp/oai
oai:nagoya.repo.nii.ac.jp:00024637
2023-01-16T04:15:06Z
320:321:322
First-principles calculations on slip system activation in the rock salt structure: electronic origin of ductility in silver chloride
Nakamura, Atsutomo
Ukita, Masaya
Shimoda, Naofumi
Furushima, Yuho
Toyoura, Kazuaki
Matsunaga, Katsuyuki
open access
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
Plasticity of crystals
ionic crystals
first-principles calculations
generalised stacking fault (GSF)
crystal orbital Hamilton population (COHP)
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.
Taylor & Francis
2017-02-21
eng
journal article
AM
http://hdl.handle.net/2237/26855
https://nagoya.repo.nii.ac.jp/records/24637
https://doi.org/10.1080/14786435.2017.1294270
1478-6435
Philosophical Magazine
97
16
1281
1310
https://nagoya.repo.nii.ac.jp/record/24637/files/2017PhilMag-Nakamura.pdf
application/pdf
6.7 MB
2018-02-21