We present a multiscale modeling approach that concurrently couples quantum-mechanical, classical atomistic, and continuum mechanical simulations in a unified fashion for metals. This approach is particularly useful for systems where chemical interactions in a small region can affect the macroscopic properties of a material. We discuss how the coupling across different scales can be accomplished efficiently, and we apply the method to multiscale simulations of an edge dislocation in aluminum in the absence and presence of H impurities.

• Received 16 November 2005

DOI:https://doi.org/10.1103/PhysRevB.73.024108