Atomic insights into the size effect of glassy domain on the propagation of plastic deformation carriers in crystal-glass nanocomposite

Abstract

Crystal-glass nanocomposites with the synergy of high strength and exceptional ductility are promising for future applications in micro-electromechanical systems. Deformation behaviors of crystal-glass nanocomposites are governed by the formation and propagation of their plastic deformation carriers, namely, dislocations in the crystalline phase and strain-activated atomic clusters (e.g., shear transformation zones and shear bands) in the glassy phase. Yet, it is challenging to unveil the size effect of a glassy domain on the propagation of plastic deformation carriers in crystal-glass nanocomposites. To clarify the above issue, in this work, we perform molecular dynamics simulation on simple configurations fabricated by embedding a series of cylinder glass domains with different radii into the single-crystal matrix. Their stress–strain response and microstructures, especially the deformation carriers in the two phases evolving with the applied compressive strain, are quantitively analyzed. The average shear strain of glassy atoms is found to significantly decrease with the increased glassy domain volume, accordingly alleviating the strain localization in the glassy phase. The formation and propagation of strain-activated atomic clusters are also suppressed by enlarging the glassy domain volume due to the lowered shear strains sustained by glassy atoms. Moreover, dislocation densities in the crystalline matrix also decrease in the configuration with a larger-volume glassy domain, which can be ascribed to the enhanced dislocation absorption effect from the amorphous-crystal interfaces. This work indicates that the mechanical properties of multi-phase nanocomposites can be improved by rationally optimizing the phase contents and provides new knowledge on designing high-performance nanocomposites.