Computational Study of Microstructure Formation and Magnetic Domain Evolution in FePt Films

该奖项支持计算材料理论和教育，重点是铁磁材料的微观结构演变。铁铂薄膜作为超高密度磁记录介质和磁光记录介质以及微机电系统中高能产物硬磁体的候选材料，正吸引着广泛的实验研究。铁铂薄膜的微结构工程面临着进一步提高其磁性能和满足高技术应用日益增长的要求的科学和技术挑战。PI的目的是建立微观结构的性能机制的关系，并找到工艺路线，以产生所需的铁铂薄膜的微观结构。PI将开发铁铂薄膜的相场微磁和微弹性模型，结合有序，分解和晶粒生长模型，以进行晶体微结构形成和铁磁畴演化的模拟研究。该模型将处理薄膜退火过程中的多个物理过程，包括有序转变、分解、晶粒生长，并模拟晶体微结构的形成。铁铂薄膜的磁性与所获得的底层微结构将进一步研究的建模和模拟的铁磁畴演变的薄膜。本计画的目标是：（1）发展模拟铁铂薄膜微结构形成与磁畴演化的计算工具;（2）关联制程、微结构与磁性;（3）提供实验结果的量化解释;（4）找出可改善磁性的新型微结构，并设计适当制程以产生此类微结构。PI还旨在为其他薄膜铁磁材料的微结构工程提供洞察力。所支持的研究和教育将培养计算材料科学的研究生，并为本科生提供参与基于模拟的材料研究并获得经验的机会。将为课堂演示和学生动手虚拟实验开发教育模块。还将开发教育材料，旨在吸引高中学生和教师，并培养对基于仿真的科学和工程的兴趣。PI致力于为有才华的女性和代表性不足的少数民族创造参与计算材料研究的机会。非技术概述：该奖项支持以薄膜磁性为重点的计算材料理论和教育。研究将集中在由铁和铂组成的薄膜上。最近的实验表明，这种材料将成为数据存储技术的一个有前途的候选者。PI的目标是使用计算机模拟来模拟材料的结构，其长度尺度大于原子，但远小于拇指。这种尺度上的结构控制着材料的磁性，使其适合于记录技术的应用。PI将开发计算工具，使她能够建立材料结构和性能之间的联系。一旦理解了这些，研究将集中在解决如何实际制作具有正确结构的电影上。本研究项目开发的计算工具将推动计算材料科学的发展。该研究的重点是一种技术上重要的材料以及如何处理它，进一步有助于保持美国的竞争力。支持的研究和教育将培养一名计算材料科学的研究生，并为本科生提供参与基于模拟的材料研究并获得经验的机会。将为课堂演示和学生动手虚拟实验开发教育模块。还将开发教育材料，旨在吸引高中学生和教师，并培养对基于仿真的科学和工程的兴趣。PI致力于为有才华的女性和代表性不足的少数民族创造参与计算材料研究的机会。

TECHNICAL SUMMARY:This award supports computational materials theory and education focused on microstructure evolution in ferromagnetic materials. As promising candidates for ultra-high density magnetic and magneto-optical recording media and for high energy product hard magnets in micro-electromechanical systems, iron-platinum films are attracting extensive experimental research. Microstructure engineering of iron-platinum films faces scientific and technological challenges to further improve their magnetic properties and meet the increasing requirements for high technology applications. The PI aims to establish microstructure property-mechanism relationships and find processing routes to produce the desired microstructures in iron-platinum films. The PI will develop phase field micromagnetic and microelastic models of iron-platinum films in combination with the models of ordering, decomposition, and grain growth to perform simulation studies of crystallographic microstructure formation and ferromagnetic domain evolution. The modeling will treat multiple physical processes during film annealing, including ordering transition, decomposition, grain growth, and simulate the formation of crystallographic microstructures. The magnetic properties of iron-platinum films with the obtained underlying microstructures will be further investigated by modeling and simulation of ferromagnetic domain evolution in the films. The objectives of this project are to (1) develop computational tools for simulating microstructure formation and magnetic domain evolution in iron-platinum films, (2) correlate processing, microstructures, and magnetic properties, (3) provide quantitative explanation of experimental findings, and (4) identify novel microstructures for improved magnetic properties and design appropriate processing to produce such microstructures. The PI also aims to provide insight into the microstructure engineering of other thin film ferromagnetic materials.The supported research and education will train a graduate student in computational materials science, and provide opportunities for undergraduate students to participate and gain experience in simulation-based materials research. Educational modules will be developed for classroom demonstration and hands-on virtual experiments for students. Educational materials will also be developed with an aim to engage high school students and teachers and to foster interest in Simulation-Based Science and Engineering. The PI commits herself to create opportunities for talented women and underrepresented minorities to participate in computational materials research.NON-TECHNICAL SUMMARY:This award supports computational materials theory and education focused on the magnetic properties of thin films. The research will focus on thin films composed of iron and platinum. Recent experiments suggest this material would be a promising candidate for data storage technologies. The PI aims to use computer simulation to model the structure of the material on length scales larger than an atom but much smaller than a thumb. Structure on this scale controls the magnetic properties of the material that make it suitable for recording technology applications. The PI will develop computational tools that will enable her to establish connections between the structure and properties of the material. Once these are understood, the research will focus on addressing how to actually make films with the right structure. The computational tools developed in this research project will advance computational materials science. The research focuses on a technologically important material and how to process it, further contributing to keeping America competitive.The supported research and education will train a graduate student in computational materials science, and provide opportunities for undergraduate students to participate and gain experience in simulation-based materials research. Educational modules will be developed for classroom demonstration and hands-on virtual experiments for students. Educational materials will also be developed with an aim to engage high school students and teachers and to foster interest in Simulation-Based Science and Engineering. The PI commits herself to create opportunities for talented women and underrepresented minorities to participate in computational materials research.