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

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

2005-05-31

arxiv.org/abs/cond-mat/0506006v1

Physics

Condensed Matter

Materials Science

4 pages

Scientific paper

10.1103/PhysRevB.73.024108

We present a multiscale modeling approach that concurrently couples quantum mechanical, classical atomistic and continuum mechanics simulations in a unified fashion for metals. This approach is particular 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.

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