Advancing the Phase Field Crystal Methodology for the Study of Rapid Solidification and Magneto-Crystalline Interactions

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The long-term goal of my Discovery program is the development a comprehensive suite of multi-scale phase field tools for modeling microstructure processes that incorporate thermal, solutal, elastic, plastic and magnetic effects in multi-component industrially-relevant alloys. This will be done by connecting new atomic-scale phase field crystal (PFC) models -developed in the short-term goals- to complex order parameter models that operate at the meso-scale. For this we will develop new coarse-graining techniques to project the atomic-scale properties of PFC models onto lager length scales. These goals will extend the PI's capability for the efficient yet quantitative simulation of microstructure evolution at an unprecedented level from what is presently possible. It will also chart new territory in the emerging area of microstructure design through external fields, such as magnetic and electric fields. The short-term focus of my Discovery program will develop new phase field crystal (PFC) models to study two classes of non-equilibrium processes relevant to materials science, both of which are ideally suited for this technique. The first is the study of thermal, solutal and elasto-plastic effects in rapidly solidified alloys. The second is the study of magneto-crystalline control of defect and microstructure evolution in ferromagnetic alloys during solidification and solid-state processing of polycrystalline alloys. Both studies will also involve validation through experiments. These topics are paradigms for many non-equilibrium materials phenomena. Rapid solidification is employed to manufacture thin-films alloys and semi-conductors, the properties of which are strongly correlated to poorly understood interface kinetics during, which can lead to a myriad of nano/micro-structured crystalline and amorphous phases. In ferromagnetic alloys used for magnetic storage and transformers, magnetic properties are profoundly influenced by the interactions of magnetization with defects, solutes and other microstructure.