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Materials Science, Physics, Chemistry, and other related majors.
Interest or experience in coding and computational sciences.
Molecular Dynamics Investigation of Grain Boundary Properties in Oxide Materials
The study of CeO2, a ceramic solid-oxide electrolytic material, is used for a wide variety of technologically relevant devices. In catalytic devices this material is used as a three way catalytic converter, for micro-electro-chemical devices they can be used in resistive switching devices or as energy storage and generation devices, such as solid oxide fuel cells. However, the interfaces in these materials can often negatively impact the desired macroscopic properties. There is a need to understand the composition-property relationship of interfaces to engineer novel interfacial properties for device applications.
This project aims to study how the local atomic structure of grain boundaries and solutes interact and influence energetic properties. In this project the student will gain experience in running molecular dynamics simulations to study complex interfaces. The student gain an understanding of how to use molecular dynamics simulations to obtain energetic properties related to composition and materials properties.
Please send your transcripts, CV, and a brief (one paragraph) statement of interest to Tara Boland at: firstname.lastname@example.org