Insight on the structural changes of Glass-Ceramics during nanoindentation derived from Reactive Force-Field-Based molecular dynamic simulations

Abstract Glass-ceramics (GCs) are preferred over glass or ceramics in certain optical applications including those requiring lower porosity than ceramics and higher transition temperatures than glass. However, due to its material heterogeneity, it is difficult to precisely control the microstructure in GCs to meet specific property targets. The chemical mechanism behind the microstructural changes in the two-phase heterogeneity has not yet been clearly elucidated. In this work, the continuous Reactive Force Field molecular dynamics nanoindentation algorithm was developed and used to study the mechanism of structural evolution during nanoindentation. It was found that crystalline phases (CP) had the maximum load at the same indentation depth. The number of point defects of CP was more than glass-crystalline phase (GCP) at the end of loading. However, after total unloading, the opposite was observed with the number of point defects in GCP more than that in CP. The details in GCP bonding indicated that the formation of irreversible supersaturated bonds hindered the healing of defects while promoting the annihilation of pores. The evolution of pores and the typical chemical changes of GCP in the nanoindentation process had also been explored, which proves to be helpful in understanding the behaviors of two-phase heterogeneous materials at the nanoscale.