scholarly journals Molecular Dynamics Simulation of Nano-Deformation Behavior of the Grain-Size Controlled Rheology Material

2005 ◽  
Vol 14 (4) ◽  
pp. 319-326
Keyword(s):  
Molecular Dynamics ◽  
Grain Size ◽  
Molecular Dynamics Simulation ◽  
Deformation Behavior ◽  
Dynamics Simulation ◽  
Size Controlled

Molecular dynamics simulation of grain size effect on friction and wear of nanocrystalline zirconium

2020 ◽  
pp. 135065012094507
Author(s):  
Kehao Zhu ◽  
Xiaoyu Zhang ◽  
Xinlu Yuan ◽  
Gen Li ◽  
Pingdi Ren
Keyword(s):  
Molecular Dynamics ◽  
Grain Size ◽  
Molecular Dynamics Simulation ◽  
Friction And Wear ◽  
Atomic Displacement ◽  
Dynamics Simulation ◽  
Friction Forces ◽  
Grain Sizes ◽  
Crystalline Substrate ◽  
Boundary Rotation

In this study, molecular dynamics simulation was conducted to investigate the frictional behaviors between diamond tool and zirconium (Zr) substrates at the nanoscale. The effects of grain size on friction and wear were discussed under different sliding velocities. The simulation results showed that the friction forces had similar variation tendencies under different sliding velocities. Besides, the friction responses were stronger at high sliding velocities because of the atomic adhesion while the ploughing effect was more obvious at slower sliding velocity. Moreover, both the friction forces and the wear amounts increased with the decrease in the average grain sizes of the substrates. To explain this phenomenon, the internal mechanism was investigated by using the dislocation extract algorithm and the atomic displacement analyses. The results showed that the [0001]-oriented single crystalline substrate was prone to form continuous dislocation structures moving tangentially along the sliding direction due to the characteristic of Zr's slip systems, whereas grain boundaries conducted the deformation further into the polycrystalline substrates, increasing the contact areas and causing atomic accumulation in front, both resulted in stronger friction responses and wear. Accordingly, with the decrease in average grain sizes, the substrates experienced more severe subsurface damage and the deformation mechanism of nanocrystalline Zr had evolved from dislocation emission to grain boundary rotation and sliding.

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