First principles simulations of silicon nanoindentation.
First principles simulations of silicon nanoindentation.
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DOI：
10.1103/physrevlett.75.4748
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发表时间：
1995-12
影响因子：
8.6
通讯作者：
Pérez;Payne;Simpson
中科院分区：
文献类型：
--
作者：
Pérez;Payne;Simpson
采用总能量赝势方法研究了纳米压痕实验中塑性的发生和发展。原子向间隙位置的塑性流动和材料向尖端壁的挤出，通过与尖端的粘合剂相互作用而稳定，是主导机制。由弹性压缩结构中的应力引起的电荷的离域触发这些塑性变形。不可逆损伤的发生与Si（111）表面第二双层的塑性变形有关。
Total-Energy pseudopotential calculations are used to study the onset and development of plasticity in nanoindentation experiments. Plastic flow of atoms towards interstitial positions and extrusion of material towards the tip walls, stabilized by the adhesive interactions with the tip, are the dominant mechanisms. The delocalization of the charge induced by the stress in the elastically compressed structure triggers these plastic deformations. The onset of irreversible damage is related to the plastic deformation of the second double layer of the Si(111) surface.