2014 Fiscal Year Final Research Report
Theoretical investigation on peculiar local chemical bonds in ductile ionic crystals
| Project/Area Number |
25630279
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| Research Category |
Grant-in-Aid for Challenging Exploratory Research
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| Allocation Type | Multi-year Fund |
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| Research Field |
Inorganic materials/Physical properties
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| Research Institution | Nagoya University |
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Principal Investigator |
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| Project Period (FY) |
2013-04-01 – 2015-03-31
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| Keywords | 第一原理計算 / すべり系 / パイエルスポテンシャル |
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| Outline of Final Research Achievements |
Ionic crystals are generally brittle at low temperatures because of Coulombic repulsion between like ions during slip deformation. However, it was experimentally reported that some of ionic crystals such as AgCl show relatively ductile deformation behavior even at low temperatures. In order to reveal the origin of such phenomena, first-principles calculations were performed and the slip deformation resistance was analyzed in terms of generalized stacking fault energies. Moreover, chemical bonding analyzes across slip planes during deformation were carried out. It was found from our theoretical analyses that AgCl has multiple slip systems that can be activated even at low temperatures and this is due to formation of peculiar covalent bonds between Ag ions across the slip planes during deformation.
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| Free Research Field |
計算材料学
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