Ferret: an open-source code for simulating thermodynamical evolution and phase transformations in complex materials systems at mesoscale

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Date(s) - 02/05/2017
1 h 00 min - 2 h 30 min

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John Mangeri1, Krishna Chaitanya Pitike 2, Lukasz Kuna1, Andrea M. Jokisaari3, S. Pamir Alpay1,2, Olle G. Heinonen3,4 and Serge Nakhmanson1,2

1Department of Physics, University of Connecticut, Storrs, Connecticut 06269, USA

2Department of Materials Science & Engineering, and Institute of Materials Science, University of Connecticut, Storrs, Connecticut 06269, USA

3Center for Hierarchical Material Design, Northwestern-Argonne Institute of Science and Engineering, Northwestern University, Evanston, Illinois 60208, USA

4Material Science Division, Argonne National Laboratory, Lemont, Illinois 60439, USA

 

Ferret is an open-source highly scalable real-space finite-element-method (FEM) based code for simulating transitional behavior of materials systems with coupled physical properties at mesoscale. This code is built on MOOSE, Multiphysics Object Oriented Simulation Environment, and is being developed by a team of collaborators at the University of Connecticut and Argonne National Laboratory. In this presentation we provide an overview of computational approach utilized by the code, as well as its technical features and the associated software within our tool chain. We also highlight a variety of examples of the code applications, some of which are being pursued in collaboration with a number of different experimental groups. These applications include (a) evaluations of size- and microstructure-dependent elastic and optical properties of core-shell nanoparticles, including Zn/ZnO and ZnO/TiO2 core/shell material combinations; (b) modeling of the influence of shape, size and elastic distortions of monolythic ZnO and Zn/ZnO core/shell nanowires on their optical properties; (c) studies of the properties and domain-wall dynamics in perovskite-ferroelectric films, nanowires and nanoridges, and (d) investigation of transitional behavior and topological phases in ferroelectric nanoinclusions embedded in a dielectric matrix. Finally, we showcase the resuls of our efforts to parameterize coarse-grained thermodynamical expressions used by Ferret with the help of first-principles simulations, including different strategies for fitting Landau-type energy functionals for perovskite structures.

 

 

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