An atomistic simulation method combining molecular dynamics with finite element technique

A numerical method that combines molecular dynamics simulation and finite element analysis to simulate the mechanical behaviors of materials and structures at nano-scale is proposed. In this combined method, the initial atomistic model is transformed to continuum model, and an approximate solution is first obtained with the finite element method for the system under the specified boundary conditions and external loadings. Then the deformed continuum model is transformed back to form a new atomistic model, and molecular dynamics simulation is performed to quickly reach the final stable equilibrium state. An example is presented to demonstrate that the combination procedure is valid and efficient. This method can take advantages of both the efficiency of continuum mechanics method and the accuracy of atomistic simulation method. 2005 Elsevier Ltd. All rights reserved.