Microstructural Design of Electrically Active Materials and Devices Through Computational Modeling: The OOF Project

By R. Edwin Garcia

Purdue University

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The determination of macroscopic properties of a material in terms of the underlying mesoscopic characteristics is of fundamental importance to Materials Science. Moreover, the engineering of the shape, size, spatial distribution, and local interactions of the phases and shapes that conform a material or device component is of paramount interest for the advancement and improvement of technology. We present an overview of a public domain program, the Object Oriented Finite Element analysis (OOF), which predicts macroscopic behavior, starting from an image of the microstructure and ending with results from finite element calculations. The program reads an image (or a sequence of images) and assigns material properties to microscopic features. Upon creating a mesh, the topological complexity of the microstructure is resolved by using automated mesh adapting and refining tools. With the resultant mesh, virtual tests are performed to deduce macroscopic behavior, field localization, etc. OOF is designed to be used by materials scientists with little or no computational background. It can solve for a wide range of physical phenomena and can be easily extended. Example applications include rechargeable lithium-ion batteries, thermoelectric generators, ferroelectric materials, just to mention a few.


R. Edwin García R. Edwin García is an Assistant Professor in Materials Engineering at Purdue University in West Lafayette, Indiana (2005-present). He earned the Physics degree at the National University of Mexico in 1996, his Masters in Materials Science (in 2000) and his Ph.D. in Materials Science and Engineering at the Massachusetts Institute of Technology in 2003. Edwin García held a postdoctoral appointment at the Center for Theoretical and Computational Materials Science at the National Institute of Standards and Technology, in Gaithersburg, Maryland, before being appointed to his current position in August, 2005. His research includes the theoretical and numerical modeling of materials of complex microstructural features, such as ferroelectric films for actuators and random access memory applications, as well as materials and devices for alternative energy and power sources, such as rechargeable lithium battery electrode materials, solid oxide fuel cells, nanodots, nanowires, and polycrystalline thermoelectric oxides for thermal energy recovery, and computational analysis and design of semiconducting alloys for Solid-State based Light Emitting Devices.

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Researchers should cite this work as follows:

  • R. Edwin Garcia (2009), "Microstructural Design of Electrically Active Materials and Devices Through Computational Modeling: The OOF Project," http://nanohub.org/resources/6134.

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EE 317, Purdue University, West Lafayette, IN