Ductile deformation mechanism in semiconductor α-Ag2S
| Autor: | Pengcheng Zhai, Sergey I. Morozov, Qingjie Zhang, Qi An, Guodong Li, William A. Goddard, G. Jeffrey Snyder, Bo Duan |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2018 |
| Předmět: |
Materials science
02 engineering and technology Slip (materials science) 01 natural sciences Brittleness 0103 physical sciences lcsh:TA401-492 General Materials Science Composite material 010306 general physics Ductility lcsh:Computer software business.industry 021001 nanoscience & nanotechnology Flexible electronics Computer Science Applications Semiconductor lcsh:QA76.75-76.765 Deformation mechanism Mechanics of Materials Modeling and Simulation Density functional theory lcsh:Materials of engineering and construction. Mechanics of materials Deformation (engineering) 0210 nano-technology business |
| Zdroj: | npj Computational Materials, Vol 4, Iss 1, Pp 1-6 (2018) |
| ISSN: | 2057-3960 |
| Popis: | Inorganic semiconductor α-Ag2S exhibits a metal-like ductile behavior at room temperature, but the origin of this high ductility has not been fully explored yet. Based on density function theory simulations on the intrinsic mechanical properties of α-Ag2S, its underlying ductile mechanism is attributed to the following three factors: (i) the low ideal shear strength and multiple slip pathways under pressure, (ii) easy movement of Ag–S octagon framework without breaking Ag−S bonds, and (iii) a metallic Ag−Ag bond forms which suppresses the Ag–S frameworks from slipping and holds them together. The easy slip pathways (or easy rearrangement of atoms without breaking bonds) in α-Ag2S provide insight into the understanding of the plastic deformation mechanism of ductile semiconductor materials, which is beneficial for devising and developing flexible semiconductor materials and electronic devices. While semiconductors are usually brittle, the atomic bonds in cubic silver sulfide (α-Ag2S) are flexible, making it ductile at room temperature. Guodong Li from Wuhan University of Technology and colleagues in the USA and Russia used density function theory simulations to examine the bonds between silver and sulphur in α-Ag2S under pressure. They found that shear deformation along specific directions distorted the octagons formed by the Ag-S bonds, while it also created new Ag-Ag bonds to couple the Ag-S octagons, enabling α-Ag2S to retain its structure during deformation. They also found low ideal shear strength along two crystallographic planes, which promoted easy atomic slip while maintaining the integrity of the atomic framework. Research into the atomic origins of ductility in semiconductors may help us better understand and design flexible electronics. |
| Databáze: | OpenAIRE |
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