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

我的探索计划的长期目标是开发一套全面的多尺度相场工具，用于模拟微观结构过程，其中包括多组分工业相关合金中的热、溶解、弹性、塑性和磁效应。这将通过将新的原子尺度相场晶体(PFC)模型--在短期目标中开发--与在介观尺度上运行的复杂序参数模型相联系来实现。为此，我们将开发新的粗粒化技术，将PFC模型的原子尺度属性投影到更长的尺度上。这些目标将扩展PI的能力，在目前可能的基础上，以前所未有的水平高效而定量地模拟微观结构的演变。它还将通过磁场和电场等外部领域，在新兴的微结构设计领域绘制新的领域。我的发现计划的短期重点是开发新的相场晶体(PFC)模型来研究与材料科学相关的两类非平衡过程，这两类过程都非常适合这项技术。第一个是研究快速凝固合金中的热效应、溶质效应和弹塑性效应。二是多晶合金凝固和固态加工过程中铁磁合金缺陷的磁晶控制和组织演变的研究。这两项研究还将通过实验进行验证。这些主题是许多非平衡材料现象的范例。快速凝固被用于制造薄膜合金和半导体，其性能与界面动力学密切相关，这可能导致大量的纳米/微米结构的结晶和非晶相。在用于磁存储和变压器的铁磁合金中，磁化强度与缺陷、溶质和其他微观结构的相互作用深刻地影响着磁性能。

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.