Abstract
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.
Highlights
Some of the most fascinating problems in all fields of science involve multiple spatial and/or temporal scales: processes that occur at a certain scale govern the behavior of the system across severalusually largerscales
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
This is achieved by replacing the full set of N atoms with a small subset of Nr “representative atoms” or repatomsNr Ӷ Nthat approximate the total energy through appropriate weighting
Summary
Some of the most fascinating problems in all fields of science involve multiple spatial and/or temporal scales: processes that occur at a certain scale govern the behavior of the system across severalusually largerscales. We present a multiscale modeling approach that concurrently couples quantum-mechanical, classical atomistic, and continuum mechanical simulations in a unified fashion for metals.
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