A molecular dynamics investigation into the interaction between diamond and silicon asperities in the nanofinishing process

The nanoscale finishing of Silicon, vital for semiconductor and optical applications, poses challenges in terms of material removal mechanisms, tool wear and surface degradation. It is difficult to study the process experimentally as the asperity interactions take place at the nanoscale; therefore, the current research employs molecular dynamics (MD) simulation to analyse the material removal and tool wear mechanisms in nanoscale finishing of Silicon (Si) using a double asperity model. The diamond abrasive is used to interact with the Si asperity. The study reveals that during the finishing process, phase transformation of Si asperity takes place, which facilitates material removal. The force pattern varies during the interaction between asperities. It was further analysed that high compressive stress is responsible for the polymorphic transformations in the Si asperity. Furthermore, the radial distribution function plot reveals a transformation in the diamond abrasive, which is a likely cause of wear.