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Idealized vs. Realistic Microstructures: An Atomistic Simulation Case Study on γ/γ′ Microstructures

Maybe the following open access article in Materials  201710(1), 88 is of interest to modellers wanting to use experimental microstructures in their simulations:

http://www.mdpi.com/1996-1944/10/1/88

In this article we demonstrate different ways to generate experimentally-informed samples for atomistic simulations as well as FEM calculations and compare them to simulations on typical idealized microstructures. We furthermore show that the incorporation of experimental information into atomistic microstructures, e.g., topological features like curvature or variation in chemical composition, although necessary, may not be sufficient enough to provide improved insights into material behavior.
In particular the influence of accompanying BCs must also be accounted for.

 

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