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Ductile deformation mechanism in semiconductor α-Ag 2 S
npj Computational Materials ( IF 9.7 ) Pub Date : 2018-08-13 , DOI: 10.1038/s41524-018-0100-0
Guodong Li , Qi An , Sergey I. Morozov , Bo Duan , William A. Goddard , Qingjie Zhang , Pengcheng Zhai , G. Jeffrey Snyder

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.



中文翻译:

半导体α-Ag2 S中的延性变形机理

无机半导体α银2小号呈现金属样在室温下延展性,但这种高延展性的来源并没有得到充分的探讨尚未。基于密度函数理论模拟上α-Ag的固有机械性能2 S,其底层延性机制归因于以下三个因素:(i)低理想剪切强度和压力下的多个滑途径,(II)容易运动不会破坏Ag-S键的Ag-S八边形骨架,以及(iii)金属Ag-Ag键的形成抑制了Ag-S骨架滑动并将它们保持在一起。在易滑途径(或原子的重排容易而不断裂键)α银2S提供了对延性半导体材料塑性变形机理的理解的洞察力,这对于设计和开发柔性半导体材料和电子设备是有益的。

更新日期:2019-01-26
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