Some critical issues for a reliable molecular dynamics simulation of nano-machining

This paper investigates some critical issues in carrying out a reliable molecular dynamics simulation of nano-machining. Using monocrystalline copper as the workpiece material, this work shows that the Morse potential with compensation scaling can describe the interaction between copper atoms at a much better computational efficiency than the EAM potential. Based on a comprehensive study using the bond distance dynamics and cumulative error theories, the present investigation concluded that to avoid erroneous results the integration time step should be between the intervals of 4–12 fs, and that the machining speed should be less than 2062 m/s. The molecular dynamics simulation of nano-milling was then implemented as an application example.