Adaptive atomistic-to-continuum modeling of propagating defects


Philip Moseley, Department of Mechanical Engineering, Northwestern University, Evanston, IL USA.



An adaptive atomistic-to-continuum method is presented for modeling the propagation of material defects. This method extends the bridging domain method to allow the atomic domain to dynamically conform to the evolving defect regions during a simulation, without introducing spurious oscillations and without requiring mesh refinement. The atomic domain expands as defects approach the bridging domain method coupling domain by fine graining nearby finite elements into equivalent atomistic subdomains. Additional algorithms coarse grain portions of the atomic domain to the continuum scale, reducing the degrees of freedom, when the atomic displacements in a subdomain can be approximated by FEM or extended FEM elements to within a certain homogeneity tolerance. The extended FEM approximations are created by fitting the broken inter-atomic bonds of fractured surfaces and dislocation slip planes. Because atomic degrees of freedom are maintained only where needed for each timestep, the solution retains the advantages of multiscale modeling, with a reduced computational cost compared with other multiscale methods. Copyright © 2012 John Wiley & Sons, Ltd.