A Local Region Molecular Dynamics Simulation Method for Nanoscale Sliding Contacts
Computational efficiency and accuracy are two main problems in MD simulations, which always conflict with each other. How to enhance the efficiency and keep the accuracy at the same time is concerned by every researcher. Many MD algorithms were developed in the past years to reduce CPU cost in MD simulations. Some of them focused on improving performance on one computer, including Verlet table [1], Cell-Linked list [2], Verlet cell-linked list [3] and Tabulated potential method [4]. If the scale of MD model could be reduced, the algorithms would be more meaningful. In order to reduce the scale, multiscale methods [5] which couple MD simulation and continuum methods were developed. Multiscale methods are difficult to simulate the developments of fracture or dislocation although they can save much CPU time.