Nanoscale Mechanical and Mechanically-Induced Electrical Properties of Silicon Nanowires

Abstract

Molecular dynamics (MD) simulation was employed to examine the deformation and phase transformation of mono-crystalline Si nanowire (SiNW) subjected to tensile stress. The techniques of coordination number (CN) and centro-symmetry parameter (CSP) were used to monitor and elucidate the detailed mechanisms of the phase transformation throughout the loading process in which the evolution of structural phase change and the dislocation pattern were identified. Therefore, the relationship between phase transformation and dislocation pattern was established and illustrated. In addition, the electrical resistance and conductivity of SiNW were evaluated by using the concept of virtual electric source during loading and unloading similar to in situ electrical measurements. The effects of temperature on phase transformation of mono-crystalline SiNWs for three different crystallographically oriented surfaces were investigated and discussed. Simulation results show that, with the increase of applied stress, the dislocations are initiated first and then the phase transformation such that the total energy of the system tends to approach a minimum level. Moreover, the electrical resistance of (001)- rather than (011)- and (111)-oriented SiNWs was changed before failure. As the stress level of the (001) SiNW reaches 24 GPa, a significant amount of metallic Si-II and amorphous phases is produced from the semiconducting Si-I phase and leads to a pronounced decrease of electrical resistance. It was also found that as the temperature of the system is higher than 500 K, the electrical resistance of (001) SiNW is significantly reduced through the process of axial elongation.

Modeling of the Effect of Secondary Orientation on the Micro Deformation Behavior of Ni-Based Single Crystal Superalloys

“…In contrast, fewer slip bands are corresponding to those with the secondary orientations of 0 • , 18 • , and 45 • . When the stress reaches 3.3 GPa, the secondary orientation of 0 • is about to be damaged and fractured; however, the models with the secondary orientations of 34 • and 63 • have already shown huge voids, inducing damage due to the octahedral slip system, as reported[38]. In other words, the models with secondary orientations of 34 • and 63 • activate the slip system easier, leading to premature failure and a decrease in tensile strength, as plotted in Figure2.…”

“…It can be seen that when ε = 0.2%, the ordered FCC structure begins to transform into a small part of HCP or amorphous structure together with the appearance of some slip bands; when ε = 5%, there is no significant change in microstructure; when ε = 10%, the change of deformation starts to accelerate; when ε = 12%, the material undergoes massive deformation and slip bands increases rapidly. The proportion of amorphous crystals in and around the yellow circle increased significantly, which is regarded as a precursor to large-scale amorphization [38]. At this time, the material structure is greatly changed by…”