Handling the simulation of nano-processes using molecular dynamics method

摘要

This paper outlines some essential issues commonly encountered in the simulation of nano-processing operations using the molecular dynamics analysis. Issues addressed include (a) the generation of an initial molecular model and its initial relaxation process, (b) the control of simulation temperature, (c) the selection of size of a control volume, (d) the application of the technique of moving control volume, (e) the setting of integration time steps, (f) the principle of conversion of temperature rise, (g) the method of stress analysis, and (h) the selection of potential functions. The proper understanding and use of the above will be of help to minimise the misuse of molecular dynamics and improve the accuracy of analysis.