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1. Development and Validation of Novel Computational Tools for Modeling the Growth and Self-Assembly of Crystalline NanostructuresKatsuyo S. Thornton, University of Michigan, DMR 1105409 This Focused Research Group consisting of the PI and three co-PIs (Peter Voorhees at Northwestern, Mark Asta at UC Berkeley, and John Lowengrub at UC Irvine) brings together the expertise of three computational materials scientists and a mathematician to develop novel methods for studying nanostructured materials at the atomic length scale over experimentally relevant time scales. The phase field crystal (PFC) method is a promising approach to model such materials systems, but its quantitative predictive capabilities and numerical efficiency still require improvement. The development of PFC models are supported by detailed molecular dynamics simulations for parameterization and validation, as well as innovations in numerical methods. Left: MD simulation result of the average shape of a liquid nucleus on a solid terrace at T=1685 K obtained by averaging of instantaneous snapshots. Such atomistic simulation data will be used for parameterization of the PFC model and validation. Above: PFC density profiles of (a) body centered cubic, (b) face centered cubic, and (c) diamond cubic structures. The colors indicate the scaled atomic density, which is proportional to the probability of finding an atom. (a) (b) (c)

2. Development and Validation of Novel Computational Tools for Modeling the Growth and Self-Assembly of Crystalline NanostructuresKatsuyo S. Thornton, University of Michigan, DMR 1105409 Broader Impact The broader impact of this Focused Research Group includes the development, planning and execution of a summer school for high school students to be held at UC Irvine as well as incorporation of crystal growth into outreach and education. Furthermore, four graduate students, a postdoc, and several undergraduate researchers are or will be supported to pursue their research training and education in a cross-disciplinary setting. This summer, an undergraduate researcher was supported by the grant, allowing him to join the PI’s lab to learn and practice computational materials research (see below). The grant also partially supported a co-PI’s participation in a summer school designed to increase computational materials content in undergraduate curricula. Left: John Holaday, an undergraduate student from Purdue, automated the search for stable structures in the PFC model. Right: Thornton’s group enjoyed the participation of five undergraduate researchers this summer, three of whom are shown in the picture.