From Electrons to Finite Elements: A Concurrent Multiscale Approach for Metals

Department of Physics and Division of Engineering and Applied Sciences,Harvard University, Cambridge, Massachusetts 02138(Dated: February 2, 2008)We present a multiscale modeling approach that concurrently couples quantum mechanical, classi-cal atomistic and continuum mechanics simulations in a unified fashion for metals. This approach isparticular useful for systems where chemical interactions in a small region can affect the macroscopicproperties of a material. We discuss how the coupling across different scales can be accomplishedefficiently, and we apply the method to multiscale simulations of an edge dislocation in aluminumin the absence and presence of H impurities.