On Time Step in the Molecular Dynamics (MD) Simulation of Nanomachining

Abstract

Abstract. The study of nanoscale machining phenomena and processes are effectively been carried out by using the molecular dynamics (MD) simulation. The MD provides explanation of material behaviour that are difficult to observe or even impossible through experiments. To carry out reliable simulations, the method depends on critical issues, which include the choice of appropriate interatomic potentials and the integration time step. The selection of the timestep in the MD simulation of nanomachining is the major focus of this investigation. A too low timestep would be computationally expensive and also a too high timestep would cause chaotic behaviour in the simulation. Computational experiments were conducted to check for the range of timestep that is appropriate for the simulation of nanomachining of copper. It was observed from the total energy variations, that time step in the range of 0.1 to 0.4 fs could be used to procure stable simulations in copper, for the configuation employed.