A Multiscale Atomistic Method for Long-Range Electrical Interactions with Application to Multiphysics Calculations in Functional Materials
Technical Report,20 Jun 2012,19 Jun 2015
Carnegie Mellon University Pittsburgh United States
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Modern technology is continually evolving and pushing the limits of our understanding of materials. This is especially true at the smallest length scales, where phenomenological and experimental data is challenging to acquire. Computational methodologies are becoming more important in understanding the physics of materials at these small length scales. Multiscale methods, in particular, are playing a prominent role in understanding the importance of defects and how they effect properties. We focus specifically on the Quasicontinuum Method QC. We extend the local Cauchy-Born QC to long-range Coulombic interactions. We then use the method to simulate electrical and mechanical loading in an ionic solid.