Abstract
In the present study, we perform molecular dynamic simulations to investigate the compression response and atomistic deformation mechanisms of twinned nanospheres. The relationship between load and compression depth is calculated for various twin spacing and loading directions. Then, the overall elastic properties and the underlying plastic deformation mechanisms are illuminated. Twin boundaries (TBs) act as obstacles to dislocation motion and lead to strengthening. As the loading direction varies, the plastic deformation transfers from dislocations intersecting with TBs, slipping parallel to TBs, and then to being restrained by TBs. The strengthening of TBs depends strongly on the twin spacing.
Highlights
Nanoparticles have been widely used as the reinforced particles in composites, high-performance catalytic and energy harvest materials, etc. [1,2]
Molecular dynamic simulations indicated that phase transformation could dominate in silicon nanoparticles [6]
Firstly, we examine the influence of twin spacing in nanosphere with the loading direction perpendicular to the twin boundaries (TBs) (θ = 0°)
Summary
Nanoparticles have been widely used as the reinforced particles in composites, high-performance catalytic and energy harvest materials, etc. [1,2]. Nanoparticles have been widely used as the reinforced particles in composites, high-performance catalytic and energy harvest materials, etc. Through advanced fabrication techniques, it is even possible to fabricate nanostructures with controllable internal defects such as twin boundaries (TBs) [3,4]. To explore the wider applications of nanoparticles with TBs, it is imperative to characterize their mechanical properties precisely and understand their fundamental deformation mechanisms. The mechanical behavior depends on the intrinsic characteristics such as crystalline structure and internal defects, and the extrinsic geometry and size. The plastic deformation in silicon nanospheres was theorized to heterogeneous dislocation nucleated at the contact edges and followed by dislocation propagation along a glide cylinder. When the diameter of silicon particles was less than 10 nm, dislocation nucleation was suppressed
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