Effect of abrasive particle shape on the development of silicon substrate during nano-grinding.

• Post-processing flow to obtain the macro observables was explored. • As-synthesized diamond shapes were considered for the nano-grinding MD simulation. • Macro observables was adopted to analyze the nano-grinding of silicon. • Optimal strategies of abrasive shapes were proposed from the atom-level insight. The interactions between silicon substrate and abrasive particles are the important mechanical process during nano-grinding. We conducted the molecular dynamics simulations to explore the influence of the different abrasive particle shapes —the common as-synthesized diamond shapes (cubic, cubo-octahedral, and octahedral) —on the macro real-time observables, including grinding force, temperature, roughness, subsurface damage, material removal rate, and XRD spectra, from the atom-level insight. The results show that the different shapes might produce a different effect during the nano-grinding. According to the required demand, the different particle shapes could tend to be considered. For example, the cubo-octahedral was suitable for the rough nano-grinding; the octahedral was suitable for the finish nano-grinding. The results of this study might provide an atom-level optimal strategy. [ABSTRACT FROM AUTHOR]